[2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 3-(4-methylphenyl)sulfanylpropanoate

Systemtic Name: [2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 3-(4-methylphenyl)sulfanylpropanoate Openeye Name: [2-[N-(2-cyanoethyl)anilino]-2-oxo-ethyl] 3-(p-tolylsulfanyl)propanoate CAS Name: 3-[(4-methylphenyl)thio]propanoic acid [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate Traditional Name: 3-(p-tolylthio)propionic acid [2-[N-(2-cyanoethyl)anilino]-2-keto-ethyl] ester Formula: C21H22N2O3S MolecularWeight: 382.47598

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCC(=O)OCC(=O)N(CCC#N)C2=CC=CC=C2

Isomeric SMILES

CC1=CC=C(C=C1)SCCC(=O)OCC(=O)N(CCC#N)C2=CC=CC=C2

InChI

InChI=1S/C21H22N2O3S/c1-17-8-10-19(11-9-17)27-15-12-21(25)26-16-20(24)23(14-5-13-22)18-6-3-2-4-7-18/h2-4,6-11H,5,12,14-16H2,1H3