[2-(butylamino)-2-oxidanylidene-ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboxylate

Systemtic Name: [2-(butylamino)-2-oxidanylidene-ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboxylate Openeye Name: [2-(butylamino)-2-oxo-ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboxylate CAS Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-3-pyridinecarboxylic acid [2-(butylamino)-2-oxoethyl] ester IUPAC Name: [2-(butylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboxylate Traditional Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylthio)nicotinic acid [2-(butylamino)-2-keto-ethyl] ester Formula: C20H22N2O5S MolecularWeight: 402.46408

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)COC(=O)C1=C(N=CC=C1)SC2=CC3=C(C=C2)OCCO3

Isomeric SMILES

CCCCNC(=O)COC(=O)C1=C(N=CC=C1)SC2=CC3=C(C=C2)OCCO3

InChI

InChI=1S/C20H22N2O5S/c1-2-3-8-21-18(23)13-27-20(24)15-5-4-9-22-19(15)28-14-6-7-16-17(12-14)26-11-10-25-16/h4-7,9,12H,2-3,8,10-11,13H2,1H3,(H,21,23)