[2-oxidanylidene-2-(prop-2-ynylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate

Systemtic Name: [2-oxidanylidene-2-(prop-2-ynylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate Openeye Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate CAS Name: 2-[(3,4-dimethylphenyl)thio]-3-pyridinecarboxylic acid [2-oxo-2-(prop-2-ynylamino)ethyl] ester IUPAC Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate Traditional Name: 2-[(3,4-dimethylphenyl)thio]nicotinic acid [2-keto-2-(propargylamino)ethyl] ester Formula: C19H18N2O3S MolecularWeight: 354.42282

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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)NCC#C)C

Isomeric SMILES

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

InChI

InChI=1S/C19H18N2O3S/c1-4-9-20-17(22)12-24-19(23)16-6-5-10-21-18(16)25-15-8-7-13(2)14(3)11-15/h1,5-8,10-11H,9,12H2,2-3H3,(H,20,22)