Tuesday, November 29, 2011

All Chemical Compounds Information




Product OPENEYE NAME: methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-furyl)-9-(isopropoxymethoxy)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CAS Name: (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-furanyl)-6a,10b-dimethyl-4,10-dioxo-9-(propan-2-yloxymethoxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f][2]benzopyran-7-carboxylic acid methyl ester
IUPAC NAME: methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(propan-2-yloxymethoxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SYSTEMATIC NAME: methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-bis(oxidanylidene)-9-(propan-2-yloxymethoxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
MOLECULAR FORMULA: C25H34O8
MOLECULAR WEIGHT: 462.53266
SMILES: CC(C)OCO[C@H]1C[C@H]([C@@]2(CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]2C1=O)C)C4=COC=C4)C)C(=O)OC
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Product OPENEYE NAME: methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(tert-butoxymethoxy)-2-(3-furyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CAS Name: (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-furanyl)-6a,10b-dimethyl-9-[(2-methylpropan-2-yl)oxymethoxy]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f][2]benzopyran-7-carboxylic acid methyl ester
IUPAC NAME: methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-[(2-methylpropan-2-yl)oxymethoxy]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SYSTEMATIC NAME: methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-[(2-methylpropan-2-yl)oxymethoxy]-4,10-bis(oxidanylidene)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
MOLECULAR FORMULA: C26H36O8
MOLECULAR WEIGHT: 476.55924
SMILES: C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]1C(=O)[C@H](C[C@H]2C(=O)OC)OCOC(C)(C)C)C)C4=COC=C4
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Product OPENEYE NAME: 2-[(4-bromophenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazole
CAS Name: 2-[(4-bromophenyl)methyl]-1-[2-(1-methyl-2-pyrrolidinyl)ethyl]benzimidazole
IUPAC NAME: 2-[(4-bromophenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazole
SYSTEMATIC NAME: 2-[(4-bromophenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazole
MOLECULAR FORMULA: C21H24BrN3
MOLECULAR WEIGHT: 398.33936
SMILES: CN1CCCC1CCN2C3=CC=CC=C3N=C2CC4=CC=C(C=C4)Br
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Product OPENEYE NAME: N-(3-methoxyphenyl)-2-methylsulfanyl-thiazolo[5,4-b]quinolin-9-amine
CAS Name: N-(3-methoxyphenyl)-2-(methylthio)-9-thiazolo[5,4-b]quinolinamine
IUPAC NAME: N-(3-methoxyphenyl)-2-methylsulfanyl-[1,3]thiazolo[5,4-b]quinolin-9-amine
SYSTEMATIC NAME: N-(3-methoxyphenyl)-2-methylsulfanyl-[1,3]thiazolo[5,4-b]quinolin-9-amine
MOLECULAR FORMULA: C18H15N3OS2
MOLECULAR WEIGHT: 353.4612
SMILES: COC1=CC=CC(=C1)NC2=C3C(=NC4=CC=CC=C42)SC(=N3)SC
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Product OPENEYE NAME: N-(3-chlorophenyl)-2-methylsulfanyl-thiazolo[5,4-b]quinolin-9-amine
CAS Name: N-(3-chlorophenyl)-2-(methylthio)-9-thiazolo[5,4-b]quinolinamine
IUPAC NAME: N-(3-chlorophenyl)-2-methylsulfanyl-[1,3]thiazolo[5,4-b]quinolin-9-amine
SYSTEMATIC NAME: N-(3-chlorophenyl)-2-methylsulfanyl-[1,3]thiazolo[5,4-b]quinolin-9-amine
MOLECULAR FORMULA: C17H12ClN3S2
MOLECULAR WEIGHT: 357.88028
SMILES: CSC1=NC2=C(C3=CC=CC=C3N=C2S1)NC4=CC(=CC=C4)Cl
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Product OPENEYE NAME: (2S)-2-[(2R,5R)-5-indan-2-yl-2-isobutyl-3,6-dioxo-piperazin-1-yl]-N-isopropyl-2-(2-thienyl)acetamide
CAS Name: (2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxo-1-piperazinyl]-N-propan-2-yl-2-thiophen-2-ylacetamide
IUPAC NAME: (2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-thiophen-2-ylacetamide
SYSTEMATIC NAME: (2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-bis(oxidanylidene)piperazin-1-yl]-N-propan-2-yl-2-thiophen-2-yl-ethanamide
MOLECULAR FORMULA: C26H33N3O3S
MOLECULAR WEIGHT: 467.62352
SMILES: CC(C)C[C@@H]1C(=O)N[C@@H](C(=O)N1[C@H](C2=CC=CS2)C(=O)NC(C)C)C3CC4=CC=CC=C4C3
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Product OPENEYE NAME: (2S)-2-(4-bromo-2-thienyl)-2-[(2R,5R)-5-indan-2-yl-2-isobutyl-3,6-dioxo-piperazin-1-yl]-N-isopropyl-acetamide
CAS Name: (2S)-2-(4-bromo-2-thiophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxo-1-piperazinyl]-N-propan-2-ylacetamide
IUPAC NAME: (2S)-2-(4-bromothiophen-2-yl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-ylacetamide
SYSTEMATIC NAME: (2S)-2-(4-bromanylthiophen-2-yl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-bis(oxidanylidene)piperazin-1-yl]-N-propan-2-yl-ethanamide
MOLECULAR FORMULA: C26H32BrN3O3S
MOLECULAR WEIGHT: 546.51958
SMILES: CC(C)C[C@@H]1C(=O)N[C@@H](C(=O)N1[C@H](C2=CC(=CS2)Br)C(=O)NC(C)C)C3CC4=CC=CC=C4C3
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Product OPENEYE NAME: N-(2-fluoroethyl)-4-methyl-1,4-dihydroquinazolin-2-amine
CAS Name: N-(2-fluoroethyl)-4-methyl-1,4-dihydroquinazolin-2-amine
IUPAC NAME: N-(2-fluoroethyl)-4-methyl-1,4-dihydroquinazolin-2-amine
SYSTEMATIC NAME: N-(2-fluoranylethyl)-4-methyl-1,4-dihydroquinazolin-2-amine
MOLECULAR FORMULA: C11H14FN3
MOLECULAR WEIGHT: 207.247363
SMILES: CC1C2=CC=CC=C2NC(=N1)NCCF
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Product OPENEYE NAME: 4-[2-[4-[(4-methoxyphenyl)-(2-thienyl)methyl]phenoxy]ethyl]morpholine
CAS Name: 4-[2-[4-[(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]morpholine
IUPAC NAME: 4-[2-[4-[(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]morpholine
SYSTEMATIC NAME: 4-[2-[4-[(4-methoxyphenyl)-thiophen-2-yl-methyl]phenoxy]ethyl]morpholine
MOLECULAR FORMULA: C24H27NO3S
MOLECULAR WEIGHT: 409.54108
SMILES: COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCCN3CCOCC3)C4=CC=CS4
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Product OPENEYE NAME: (E)-2-(5-chloro-2-thienyl)-N-[1-[2-fluoro-4-[2-(morpholinomethyl)imidazol-1-yl]phenyl]-2-oxo-pyrrolidin-3-yl]ethenesulfonamide
CAS Name: (E)-2-(5-chloro-2-thiophenyl)-N-[1-[2-fluoro-4-[2-(4-morpholinylmethyl)-1-imidazolyl]phenyl]-2-oxo-3-pyrrolidinyl]ethenesulfonamide
IUPAC NAME: (E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[2-(morpholin-4-ylmethyl)imidazol-1-yl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
SYSTEMATIC NAME: (E)-2-(5-chloranylthiophen-2-yl)-N-[1-[2-fluoranyl-4-[2-(morpholin-4-ylmethyl)imidazol-1-yl]phenyl]-2-oxidanylidene-pyrrolidin-3-yl]ethenesulfonamide
MOLECULAR FORMULA: C24H25ClFN5O4S2
MOLECULAR WEIGHT: 566.067803
SMILES: C1CN(C(=O)C1NS(=O)(=O)/C=C/C2=CC=C(S2)Cl)C3=C(C=C(C=C3)N4C=CN=C4CN5CCOCC5)F
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Product OPENEYE NAME: (E)-2-(5-chloro-2-thienyl)-N-[1-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]-2-oxo-pyrrolidin-3-yl]ethenesulfonamide
CAS Name: (E)-2-(5-chloro-2-thiophenyl)-N-[1-[2-fluoro-4-[2-(1-pyrrolidinylmethyl)-1-imidazolyl]phenyl]-2-oxo-3-pyrrolidinyl]ethenesulfonamide
IUPAC NAME: (E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
SYSTEMATIC NAME: (E)-2-(5-chloranylthiophen-2-yl)-N-[1-[2-fluoranyl-4-[2-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]-2-oxidanylidene-pyrrolidin-3-yl]ethenesulfonamide
MOLECULAR FORMULA: C24H25ClFN5O3S2
MOLECULAR WEIGHT: 550.068403
SMILES: C1CCN(C1)CC2=NC=CN2C3=CC(=C(C=C3)N4CCC(C4=O)NS(=O)(=O)/C=C/C5=CC=C(S5)Cl)F
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Product OPENEYE NAME: (E)-2-(5-chloro-2-thienyl)-N-[1-[4-[3-[(dimethylamino)methyl]pyrazol-1-yl]-2-fluoro-phenyl]-2-oxo-pyrrolidin-3-yl]prop-1-ene-1-sulfonamide
CAS Name: (E)-2-(5-chloro-2-thiophenyl)-N-[1-[4-[3-[(dimethylamino)methyl]-1-pyrazolyl]-2-fluorophenyl]-2-oxo-3-pyrrolidinyl]-1-propene-1-sulfonamide
IUPAC NAME: (E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[3-[(dimethylamino)methyl]pyrazol-1-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide
SYSTEMATIC NAME: (E)-2-(5-chloranylthiophen-2-yl)-N-[1-[4-[3-[(dimethylamino)methyl]pyrazol-1-yl]-2-fluoranyl-phenyl]-2-oxidanylidene-pyrrolidin-3-yl]prop-1-ene-1-sulfonamide
MOLECULAR FORMULA: C23H25ClFN5O3S2
MOLECULAR WEIGHT: 538.057703
SMILES: C/C(=C\S(=O)(=O)NC1CCN(C1=O)C2=C(C=C(C=C2)N3C=CC(=N3)CN(C)C)F)/C4=CC=C(S4)Cl
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Product OPENEYE NAME: 5-isopropyl-2,3-diphenyl-tetrazol-2-ium bromide
CAS Name: 2,3-diphenyl-5-propan-2-yltetrazol-2-ium bromide
IUPAC NAME: 2,3-diphenyl-5-propan-2-yltetrazol-2-ium bromide
SYSTEMATIC NAME: 2,3-diphenyl-5-propan-2-yl-1,2,3,4-tetrazol-2-ium bromide
MOLECULAR FORMULA: C16H17BrN4
MOLECULAR WEIGHT: 345.23698
SMILES: CC(C)C1=NN([N+](=N1)C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
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Product OPENEYE NAME: 5-isopropyl-2,3-diphenyl-tetrazol-2-ium
CAS Name: 2,3-diphenyl-5-propan-2-yltetrazol-2-ium
IUPAC NAME: 2,3-diphenyl-5-propan-2-yltetrazol-2-ium
SYSTEMATIC NAME: 2,3-diphenyl-5-propan-2-yl-1,2,3,4-tetrazol-2-ium
MOLECULAR FORMULA: C16H17N4+
MOLECULAR WEIGHT: 265.33298
SMILES: CC(C)C1=NN([N+](=N1)C2=CC=CC=C2)C3=CC=CC=C3
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Product OPENEYE NAME: 5-(4-benzyloxy-3-methoxy-phenyl)-2-(3-chlorophenyl)-3-phenyl-tetrazol-3-ium chloride
CAS Name: 2-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyltetrazol-3-ium chloride
IUPAC NAME: 2-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyltetrazol-3-ium chloride
SYSTEMATIC NAME: 2-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxy-phenyl)-3-phenyl-1,2,3,4-tetrazol-3-ium chloride
MOLECULAR FORMULA: C27H22Cl2N4O2
MOLECULAR WEIGHT: 505.39518
SMILES: COC1=C(C=CC(=C1)C2=NN([N+](=N2)C3=CC=CC=C3)C4=CC(=CC=C4)Cl)OCC5=CC=CC=C5.[Cl-]
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Product OPENEYE NAME: 5-(4-benzyloxy-3-methoxy-phenyl)-2-(3-chlorophenyl)-3-phenyl-tetrazol-3-ium
CAS Name: 2-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyltetrazol-3-ium
IUPAC NAME: 2-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyltetrazol-3-ium
SYSTEMATIC NAME: 2-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxy-phenyl)-3-phenyl-1,2,3,4-tetrazol-3-ium
MOLECULAR FORMULA: C27H22ClN4O2+
MOLECULAR WEIGHT: 469.94218
SMILES: COC1=C(C=CC(=C1)C2=NN([N+](=N2)C3=CC=CC=C3)C4=CC(=CC=C4)Cl)OCC5=CC=CC=C5
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Product OPENEYE NAME: 2,3-diphenyl-5-(3-undecoxyphenyl)tetrazol-2-ium chloride
CAS Name: 2,3-diphenyl-5-(3-undecoxyphenyl)tetrazol-2-ium chloride
IUPAC NAME: 2,3-diphenyl-5-(3-undecoxyphenyl)tetrazol-2-ium chloride
SYSTEMATIC NAME: 2,3-diphenyl-5-(3-undecoxyphenyl)-1,2,3,4-tetrazol-2-ium chloride
MOLECULAR FORMULA: C30H37ClN4O
MOLECULAR WEIGHT: 505.09398
SMILES: CCCCCCCCCCCOC1=CC=CC(=C1)C2=NN([N+](=N2)C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]
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Product OPENEYE NAME: 2,3-diphenyl-5-(3-undecoxyphenyl)tetrazol-2-ium
CAS Name: 2,3-diphenyl-5-(3-undecoxyphenyl)tetrazol-2-ium
IUPAC NAME: 2,3-diphenyl-5-(3-undecoxyphenyl)tetrazol-2-ium
SYSTEMATIC NAME: 2,3-diphenyl-5-(3-undecoxyphenyl)-1,2,3,4-tetrazol-2-ium
MOLECULAR FORMULA: C30H37N4O+
MOLECULAR WEIGHT: 469.64098
SMILES: CCCCCCCCCCCOC1=CC=CC(=C1)C2=NN([N+](=N2)C3=CC=CC=C3)C4=CC=CC=C4
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Product OPENEYE NAME: 6-chloro-5-methoxy-4-methyl-1,4-dihydroquinazolin-2-amine
CAS Name: 6-chloro-5-methoxy-4-methyl-1,4-dihydroquinazolin-2-amine
IUPAC NAME: 6-chloro-5-methoxy-4-methyl-1,4-dihydroquinazolin-2-amine
SYSTEMATIC NAME: 6-chloranyl-5-methoxy-4-methyl-1,4-dihydroquinazolin-2-amine
MOLECULAR FORMULA: C10H12ClN3O
MOLECULAR WEIGHT: 225.67478
SMILES: CC1C2=C(C=CC(=C2OC)Cl)NC(=N1)N
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Product OPENEYE NAME: 8-isopropoxy-N,4-dimethyl-1,4-dihydroquinazolin-2-amine
CAS Name: N,4-dimethyl-8-propan-2-yloxy-1,4-dihydroquinazolin-2-amine
IUPAC NAME: N,4-dimethyl-8-propan-2-yloxy-1,4-dihydroquinazolin-2-amine
SYSTEMATIC NAME: N,4-dimethyl-8-propan-2-yloxy-1,4-dihydroquinazolin-2-amine
MOLECULAR FORMULA: C13H19N3O
MOLECULAR WEIGHT: 233.30946
SMILES: CC1C2=C(C(=CC=C2)OC(C)C)NC(=N1)NC
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Product OPENEYE NAME: 6-methyl-1,4-dihydroquinazolin-2-amine
CAS Name: 6-methyl-1,4-dihydroquinazolin-2-amine
IUPAC NAME: 6-methyl-1,4-dihydroquinazolin-2-amine
SYSTEMATIC NAME: 6-methyl-1,4-dihydroquinazolin-2-amine
MOLECULAR FORMULA: C9H11N3
MOLECULAR WEIGHT: 161.20374
SMILES: CC1=CC2=C(C=C1)NC(=NC2)N
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Product OPENEYE NAME: 6-chloro-1,4-dihydroquinazolin-2-amine
CAS Name: 6-chloro-1,4-dihydroquinazolin-2-amine
IUPAC NAME: 6-chloro-1,4-dihydroquinazolin-2-amine
SYSTEMATIC NAME: 6-chloranyl-1,4-dihydroquinazolin-2-amine
MOLECULAR FORMULA: C8H8ClN3
MOLECULAR WEIGHT: 181.62222
SMILES: C1C2=C(C=CC(=C2)Cl)NC(=N1)N
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Product OPENEYE NAME: N-[(3Z)-3-(1,3-dioxo-4,4-dipropyl-tetralin-2-ylidene)-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide
CAS Name: N-[(3Z)-3-(1,3-dioxo-4,4-dipropyl-2-naphthalenylidene)-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide
IUPAC NAME: N-[(3Z)-3-(1,3-dioxo-4,4-dipropylnaphthalen-2-ylidene)-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide
SYSTEMATIC NAME: N-[(3Z)-3-[1,3-bis(oxidanylidene)-4,4-dipropyl-naphthalen-2-ylidene]-1,1-bis(oxidanylidene)-4H-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide
MOLECULAR FORMULA: C24H27N3O6S2
MOLECULAR WEIGHT: 517.61768
SMILES: CCCC1(C2=CC=CC=C2C(=O)/C(=C\3/NC4=C(C=C(C=C4)NS(=O)(=O)C)S(=O)(=O)N3)/C1=O)CCC
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