[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate CAS Name: 2-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]benzoic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate Traditional Name: 2-[[(4,6-dimethylpyrimidin-2-yl)thio]methyl]benzoic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C19H20N4O3S MolecularWeight: 384.4521

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC2=CC=CC=C2C(=O)OCC(=O)NCCC#N)C

Isomeric SMILES

CC1=CC(=NC(=N1)SCC2=CC=CC=C2C(=O)OCC(=O)NCCC#N)C

InChI

InChI=1S/C19H20N4O3S/c1-13-10-14(2)23-19(22-13)27-12-15-6-3-4-7-16(15)18(25)26-11-17(24)21-9-5-8-20/h3-4,6-7,10H,5,9,11-12H2,1-2H3,(H,21,24)