4-[(2-methyl-3-oxidanyl-phenyl)carbonylamino]-1-(4-phenylsulfanylbutyl)isoquinoline-3-carboxamide

Systemtic Name: 4-[(2-methyl-3-oxidanyl-phenyl)carbonylamino]-1-(4-phenylsulfanylbutyl)isoquinoline-3-carboxamide Openeye Name: 4-[(3-hydroxy-2-methyl-benzoyl)amino]-1-(4-phenylsulfanylbutyl)isoquinoline-3-carboxamide CAS Name: 4-[[(3-hydroxy-2-methylphenyl)-oxomethyl]amino]-1-[4-(phenylthio)butyl]-3-isoquinolinecarboxamide IUPAC Name: 4-[(3-hydroxy-2-methylbenzoyl)amino]-1-(4-phenylsulfanylbutyl)isoquinoline-3-carboxamide Traditional Name: 4-[(3-hydroxy-2-methyl-benzoyl)amino]-1-[4-(phenylthio)butyl]isoquinoline-3-carboxamide Formula: C28H27N3O3S MolecularWeight: 485.59728

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1O)C(=O)NC2=C(N=C(C3=CC=CC=C32)CCCCSC4=CC=CC=C4)C(=O)N

Isomeric SMILES

CC1=C(C=CC=C1O)C(=O)NC2=C(N=C(C3=CC=CC=C32)CCCCSC4=CC=CC=C4)C(=O)N

InChI

InChI=1S/C28H27N3O3S/c1-18-20(14-9-16-24(18)32)28(34)31-25-22-13-6-5-12-21(22)23(30-26(25)27(29)33)15-7-8-17-35-19-10-3-2-4-11-19/h2-6,9-14,16,32H,7-8,15,17H2,1H3,(H2,29,33)(H,31,34)