[1-[2-cyanoethyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate

Systemtic Name: [1-[2-cyanoethyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate Openeye Name: [2-[N-(2-cyanoethyl)anilino]-1-methyl-2-oxo-ethyl] 2-phenylsulfanylpyridine-3-carboxylate CAS Name: 2-(phenylthio)-3-pyridinecarboxylic acid [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate Traditional Name: 2-(phenylthio)nicotinic acid [2-[N-(2-cyanoethyl)anilino]-2-keto-1-methyl-ethyl] ester Formula: C24H21N3O3S MolecularWeight: 431.50684

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N(CCC#N)C1=CC=CC=C1)OC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3

Isomeric SMILES

CC(C(=O)N(CCC#N)C1=CC=CC=C1)OC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3

InChI

InChI=1S/C24H21N3O3S/c1-18(23(28)27(17-9-15-25)19-10-4-2-5-11-19)30-24(29)21-14-8-16-26-22(21)31-20-12-6-3-7-13-20/h2-8,10-14,16,18H,9,17H2,1H3