[2-[(1-cyanocyclohexyl)amino]-2-oxidanylidene-ethyl] 2-phenylsulfanylpyridine-3-carboxylate

Systemtic Name: [2-[(1-cyanocyclohexyl)amino]-2-oxidanylidene-ethyl] 2-phenylsulfanylpyridine-3-carboxylate Openeye Name: [2-[(1-cyanocyclohexyl)amino]-2-oxo-ethyl] 2-phenylsulfanylpyridine-3-carboxylate CAS Name: 2-(phenylthio)-3-pyridinecarboxylic acid [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate Traditional Name: 2-(phenylthio)nicotinic acid [2-[(1-cyanocyclohexyl)amino]-2-keto-ethyl] ester Formula: C21H21N3O3S MolecularWeight: 395.47474

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)(C#N)NC(=O)COC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3

Isomeric SMILES

C1CCC(CC1)(C#N)NC(=O)COC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3

InChI

InChI=1S/C21H21N3O3S/c22-15-21(11-5-2-6-12-21)24-18(25)14-27-20(26)17-10-7-13-23-19(17)28-16-8-3-1-4-9-16/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H,24,25)