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

Systemtic Name: [2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] 1-oxidanylidene-2H-isoquinoline-3-carboxylate Openeye Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-oxo-2H-isoquinoline-3-carboxylate CAS Name: 1-oxo-2H-isoquinoline-3-carboxylic acid [2-oxo-2-[3-(phenylthio)propylamino]ethyl] ester IUPAC Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-oxo-2H-isoquinoline-3-carboxylate Traditional Name: 1-keto-2H-isoquinoline-3-carboxylic acid [2-keto-2-[3-(phenylthio)propylamino]ethyl] ester Formula: C21H20N2O4S MolecularWeight: 396.4595

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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