2-[3-[(2-methoxy-4-methylsulfanyl-phenyl)carbonylamino]-4,5-bis(oxidanyl)cyclohexen-1-yl]carbonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

Systemtic Name: 2-[3-[(2-methoxy-4-methylsulfanyl-phenyl)carbonylamino]-4,5-bis(oxidanyl)cyclohexen-1-yl]carbonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide Openeye Name: 2-[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanyl-benzoyl)amino]cyclohexene-1-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide CAS Name: 2-[[4,5-dihydroxy-3-[[[2-methoxy-4-(methylthio)phenyl]-oxomethyl]amino]-1-cyclohexenyl]-oxomethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide IUPAC Name: 2-[4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide Traditional Name: 2-[4,5-dihydroxy-3-[[2-methoxy-4-(methylthio)benzoyl]amino]cyclohexene-1-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide Formula: C26H29N3O6S MolecularWeight: 511.58996

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)SC)C(=O)NC2C=C(CC(C2O)O)C(=O)N3CC4=CC=CC=C4CC3C(=O)N

Isomeric SMILES

COC1=C(C=CC(=C1)SC)C(=O)NC2C=C(CC(C2O)O)C(=O)N3CC4=CC=CC=C4CC3C(=O)N

InChI

InChI=1S/C26H29N3O6S/c1-35-22-12-17(36-2)7-8-18(22)25(33)28-19-9-16(11-21(30)23(19)31)26(34)29-13-15-6-4-3-5-14(15)10-20(29)24(27)32/h3-9,12,19-21,23,30-31H,10-11,13H2,1-2H3,(H2,27,32)(H,28,33)