4-[[4-oxidanylidene-6-[(4-sulfanylphenyl)methylcarbamoyl]-1H-quinolin-3-yl]methyl]benzoic acid

Systemtic Name: 4-[[4-oxidanylidene-6-[(4-sulfanylphenyl)methylcarbamoyl]-1H-quinolin-3-yl]methyl]benzoic acid Openeye Name: 4-[[4-oxo-6-[(4-sulfanylphenyl)methylcarbamoyl]-1H-quinolin-3-yl]methyl]benzoic acid CAS Name: 4-[[6-[[(4-mercaptophenyl)methylamino]-oxomethyl]-4-oxo-1H-quinolin-3-yl]methyl]benzoic acid IUPAC Name: 4-[[4-oxo-6-[(4-sulfanylphenyl)methylcarbamoyl]-1H-quinolin-3-yl]methyl]benzoic acid Traditional Name: 4-[[4-keto-6-[(4-mercaptobenzyl)carbamoyl]-1H-quinolin-3-yl]methyl]benzoic acid Formula: C25H20N2O4S MolecularWeight: 444.5023

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC2=CNC3=C(C2=O)C=C(C=C3)C(=O)NCC4=CC=C(C=C4)S)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1CC2=CNC3=C(C2=O)C=C(C=C3)C(=O)NCC4=CC=C(C=C4)S)C(=O)O

InChI

InChI=1S/C25H20N2O4S/c28-23-19(11-15-1-5-17(6-2-15)25(30)31)14-26-22-10-7-18(12-21(22)23)24(29)27-13-16-3-8-20(32)9-4-16/h1-10,12,14,32H,11,13H2,(H,26,28)(H,27,29)(H,30,31)