[2-[bis(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 2-phenylsulfanylpyridine-3-carboxylate

Systemtic Name: [2-[bis(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 2-phenylsulfanylpyridine-3-carboxylate Openeye Name: [2-[bis(2-cyanoethyl)amino]-2-oxo-ethyl] 2-phenylsulfanylpyridine-3-carboxylate CAS Name: 2-(phenylthio)-3-pyridinecarboxylic acid [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate Traditional Name: 2-(phenylthio)nicotinic acid [2-[bis(2-cyanoethyl)amino]-2-keto-ethyl] ester Formula: C20H18N4O3S MolecularWeight: 394.44692

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)OCC(=O)N(CCC#N)CCC#N

Isomeric SMILES

C1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)OCC(=O)N(CCC#N)CCC#N

InChI

InChI=1S/C20H18N4O3S/c21-10-5-13-24(14-6-11-22)18(25)15-27-20(26)17-9-4-12-23-19(17)28-16-7-2-1-3-8-16/h1-4,7-9,12H,5-6,13-15H2