[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 2-methylsulfanylpyridine-3-carboxylate

Systemtic Name: [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 2-methylsulfanylpyridine-3-carboxylate Openeye Name: [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxo-ethyl] 2-methylsulfanylpyridine-3-carboxylate CAS Name: 2-(methylthio)-3-pyridinecarboxylic acid [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate Traditional Name: 2-(methylthio)nicotinic acid [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-keto-ethyl] ester Formula: C21H26N2O5S MolecularWeight: 418.50654

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)CCNC(=O)COC(=O)C2=C(N=CC=C2)SC)OCC

Isomeric SMILES

CCOC1=C(C=C(C=C1)CCNC(=O)COC(=O)C2=C(N=CC=C2)SC)OCC

InChI

InChI=1S/C21H26N2O5S/c1-4-26-17-9-8-15(13-18(17)27-5-2)10-12-22-19(24)14-28-21(25)16-7-6-11-23-20(16)29-3/h6-9,11,13H,4-5,10,12,14H2,1-3H3,(H,22,24)