(3,3-dimethyl-2-oxidanylidene-butyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylate

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl]sulfanylpyridine-3-carboxylate CAS Name: 2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]thio]-3-pyridinecarboxylic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate Traditional Name: 2-[[2-(1,3-benzodioxol-5-ylamino)-2-keto-ethyl]thio]nicotinic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C21H22N2O6S MolecularWeight: 430.47418

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)COC(=O)C1=C(N=CC=C1)SCC(=O)NC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC(C)(C)C(=O)COC(=O)C1=C(N=CC=C1)SCC(=O)NC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C21H22N2O6S/c1-21(2,3)17(24)10-27-20(26)14-5-4-8-22-19(14)30-11-18(25)23-13-6-7-15-16(9-13)29-12-28-15/h4-9H,10-12H2,1-3H3,(H,23,25)