[2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 3-phenylsulfanylpropanoate

Systemtic Name: [2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 3-phenylsulfanylpropanoate Openeye Name: [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-oxo-ethyl] 3-phenylsulfanylpropanoate CAS Name: 3-(phenylthio)propanoic acid [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-phenylsulfanylpropanoate Traditional Name: 3-(phenylthio)propionic acid [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-keto-ethyl] ester Formula: C22H24N2O3S MolecularWeight: 396.50256

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)CCSC2=CC=CC=C2)C

Isomeric SMILES

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)CCSC2=CC=CC=C2)C

InChI

InChI=1S/C22H24N2O3S/c1-17-13-18(2)15-19(14-17)24(11-6-10-23)21(25)16-27-22(26)9-12-28-20-7-4-3-5-8-20/h3-5,7-8,13-15H,6,9,11-12,16H2,1-2H3