[2-[[(1S)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxidanylidene-ethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate

Systemtic Name: [2-[[(1S)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxidanylidene-ethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate Openeye Name: [2-[[(1S)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxo-ethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate CAS Name: 2-[(3,4-dimethylphenyl)thio]-3-pyridinecarboxylic acid [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate Traditional Name: 2-[(3,4-dimethylphenyl)thio]nicotinic acid [2-[[(1S)-1-cyano-1-cyclopropyl-ethyl]amino]-2-keto-ethyl] ester Formula: C22H23N3O3S MolecularWeight: 409.50132

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)SC2=C(C=CC=N2)C(=O)OCC(=O)NC(C)(C#N)C3CC3)C

Isomeric SMILES

CC1=C(C=C(C=C1)SC2=C(C=CC=N2)C(=O)OCC(=O)N[C@](C)(C#N)C3CC3)C

InChI

InChI=1S/C22H23N3O3S/c1-14-6-9-17(11-15(14)2)29-20-18(5-4-10-24-20)21(27)28-12-19(26)25-22(3,13-23)16-7-8-16/h4-6,9-11,16H,7-8,12H2,1-3H3,(H,25,26)/t22-/m1/s1