[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 2-(p-tolyl)quinoline-4-carboxylate CAS Name: 2-(4-methylphenyl)-4-quinolinecarboxylic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate Traditional Name: 2-(p-tolyl)cinchoninic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C27H21N3O3S MolecularWeight: 467.53894

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)OCC(=O)NC4=CC=CC=C4SCC#N

Isomeric SMILES

CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)OCC(=O)NC4=CC=CC=C4SCC#N

InChI

InChI=1S/C27H21N3O3S/c1-18-10-12-19(13-11-18)24-16-21(20-6-2-3-7-22(20)29-24)27(32)33-17-26(31)30-23-8-4-5-9-25(23)34-15-14-28/h2-13,16H,15,17H2,1H3,(H,30,31)