[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3-methyl-2-phenyl-quinoline-4-carboxylate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3-methyl-2-phenyl-quinoline-4-carboxylate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 3-methyl-2-phenyl-quinoline-4-carboxylate CAS Name: 3-methyl-2-phenyl-4-quinolinecarboxylic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate Traditional Name: 3-methyl-2-phenyl-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=C(C2=CC=CC=C2N=C1C3=CC=CC=C3)C(=O)OCC(=O)NC4=CC=CC=C4SCC#N

Isomeric SMILES

CC1=C(C2=CC=CC=C2N=C1C3=CC=CC=C3)C(=O)OCC(=O)NC4=CC=CC=C4SCC#N

InChI

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