[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate CAS Name: 3-[[(2,4-dimethylphenyl)thio]methyl]benzoic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate Traditional Name: 3-[[(2,4-dimethylphenyl)thio]methyl]benzoic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C21H22N2O3S MolecularWeight: 382.47598

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)SCC2=CC=CC(=C2)C(=O)OCC(=O)NCCC#N)C

Isomeric SMILES

CC1=CC(=C(C=C1)SCC2=CC=CC(=C2)C(=O)OCC(=O)NCCC#N)C

InChI

InChI=1S/C21H22N2O3S/c1-15-7-8-19(16(2)11-15)27-14-17-5-3-6-18(12-17)21(25)26-13-20(24)23-10-4-9-22/h3,5-8,11-12H,4,10,13-14H2,1-2H3,(H,23,24)