[2-[[(2S)-2-cyano-3-methyl-butan-2-yl]amino]-2-oxidanylidene-ethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate

Systemtic Name: [2-[[(2S)-2-cyano-3-methyl-butan-2-yl]amino]-2-oxidanylidene-ethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate Openeye Name: [2-[[(1S)-1-cyano-1,2-dimethyl-propyl]amino]-2-oxo-ethyl] 2-(p-tolylsulfanyl)pyridine-3-carboxylate CAS Name: 2-[(4-methylphenyl)thio]-3-pyridinecarboxylic acid [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate Traditional Name: 2-(p-tolylthio)nicotinic acid [2-[[(1S)-1-cyano-1,2-dimethyl-propyl]amino]-2-keto-ethyl] ester Formula: C21H23N3O3S MolecularWeight: 397.49062

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)OCC(=O)NC(C)(C#N)C(C)C

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)OCC(=O)N[C@](C)(C#N)C(C)C

InChI

InChI=1S/C21H23N3O3S/c1-14(2)21(4,13-22)24-18(25)12-27-20(26)17-6-5-11-23-19(17)28-16-9-7-15(3)8-10-16/h5-11,14H,12H2,1-4H3,(H,24,25)/t21-/m1/s1