[2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-4-thiophen-2-yl-butanoate

Systemtic Name: [2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-4-thiophen-2-yl-butanoate Openeye Name: [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-oxo-ethyl] 4-oxo-4-(2-thienyl)butanoate CAS Name: 4-oxo-4-thiophen-2-ylbutanoic acid [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate Traditional Name: 4-keto-4-(2-thienyl)butyric acid [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-keto-ethyl] ester Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)CCC(=O)C2=CC=CS2)C

Isomeric SMILES

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)CCC(=O)C2=CC=CS2)C

InChI

InChI=1S/C21H22N2O4S/c1-15-11-16(2)13-17(12-15)23(9-4-8-22)20(25)14-27-21(26)7-6-18(24)19-5-3-10-28-19/h3,5,10-13H,4,6-7,9,14H2,1-2H3