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

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 2-ethyl-3-methyl-quinoline-4-carboxylate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 2-ethyl-3-methyl-quinoline-4-carboxylate CAS Name: 2-ethyl-3-methyl-4-quinolinecarboxylic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate Traditional Name: 2-ethyl-3-methyl-cinchoninic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C23H21N3O3S MolecularWeight: 419.49614

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NC2=CC=CC=C2C(=C1C)C(=O)OCC(=O)NC3=CC=CC=C3SCC#N

Isomeric SMILES

CCC1=NC2=CC=CC=C2C(=C1C)C(=O)OCC(=O)NC3=CC=CC=C3SCC#N

InChI

InChI=1S/C23H21N3O3S/c1-3-17-15(2)22(16-8-4-5-9-18(16)25-17)23(28)29-14-21(27)26-19-10-6-7-11-20(19)30-13-12-24/h4-11H,3,13-14H2,1-2H3,(H,26,27)