[2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 1-oxidanylidene-2H-isoquinoline-3-carboxylate

Systemtic Name: [2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 1-oxidanylidene-2H-isoquinoline-3-carboxylate Openeye Name: [2-(2-benzylsulfanylethylamino)-2-oxo-ethyl] 1-oxo-2H-isoquinoline-3-carboxylate CAS Name: 1-oxo-2H-isoquinoline-3-carboxylic acid [2-oxo-2-[2-(phenylmethylthio)ethylamino]ethyl] ester IUPAC Name: [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate Traditional Name: 1-keto-2H-isoquinoline-3-carboxylic acid [2-[2-(benzylthio)ethylamino]-2-keto-ethyl] ester Formula: C21H20N2O4S MolecularWeight: 396.4595

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20N2O4S/c24-19(22-10-11-28-14-15-6-2-1-3-7-15)13-27-21(26)18-12-16-8-4-5-9-17(16)20(25)23-18/h1-9,12H,10-11,13-14H2,(H,22,24)(H,23,25)