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

Systemtic Name: [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 1-oxidanylidene-2H-isoquinoline-3-carboxylate Openeye Name: [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxo-ethyl] 1-oxo-2H-isoquinoline-3-carboxylate CAS Name: 1-oxo-2H-isoquinoline-3-carboxylic acid [2-[2-[(4-chlorophenyl)thio]ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate Traditional Name: 1-keto-2H-isoquinoline-3-carboxylic acid [2-[2-[(4-chlorophenyl)thio]ethylamino]-2-keto-ethyl] ester Formula: C20H17ClN2O4S MolecularWeight: 416.87798

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=C(NC2=O)C(=O)OCC(=O)NCCSC3=CC=C(C=C3)Cl

Isomeric SMILES

C1=CC=C2C(=C1)C=C(NC2=O)C(=O)OCC(=O)NCCSC3=CC=C(C=C3)Cl

InChI

InChI=1S/C20H17ClN2O4S/c21-14-5-7-15(8-6-14)28-10-9-22-18(24)12-27-20(26)17-11-13-3-1-2-4-16(13)19(25)23-17/h1-8,11H,9-10,12H2,(H,22,24)(H,23,25)