[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 1-oxidanylidene-2H-isoquinoline-3-carboxylate

Systemtic Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 1-oxidanylidene-2H-isoquinoline-3-carboxylate Openeye Name: [2-oxo-2-[2-(p-tolylsulfanyl)ethylamino]ethyl] 1-oxo-2H-isoquinoline-3-carboxylate CAS Name: 1-oxo-2H-isoquinoline-3-carboxylic acid [2-[2-[(4-methylphenyl)thio]ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate Traditional Name: 1-keto-2H-isoquinoline-3-carboxylic acid [2-keto-2-[2-(p-tolylthio)ethylamino]ethyl] ester Formula: C21H20N2O4S MolecularWeight: 396.4595

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCNC(=O)COC(=O)C2=CC3=CC=CC=C3C(=O)N2

Isomeric SMILES

CC1=CC=C(C=C1)SCCNC(=O)COC(=O)C2=CC3=CC=CC=C3C(=O)N2

InChI

InChI=1S/C21H20N2O4S/c1-14-6-8-16(9-7-14)28-11-10-22-19(24)13-27-21(26)18-12-15-4-2-3-5-17(15)20(25)23-18/h2-9,12H,10-11,13H2,1H3,(H,22,24)(H,23,25)