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

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate CAS Name: 3-[(3,4-dimethylphenyl)thio]propanoic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate Traditional Name: 3-[(3,4-dimethylphenyl)thio]propionic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C16H20N2O3S MolecularWeight: 320.4066

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)SCCC(=O)OCC(=O)NCCC#N)C

Isomeric SMILES

CC1=C(C=C(C=C1)SCCC(=O)OCC(=O)NCCC#N)C

InChI

InChI=1S/C16H20N2O3S/c1-12-4-5-14(10-13(12)2)22-9-6-16(20)21-11-15(19)18-8-3-7-17/h4-5,10H,3,6,8-9,11H2,1-2H3,(H,18,19)