[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 2-methylsulfanylpyridine-3-carboxylate

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 2-methylsulfanylpyridine-3-carboxylate Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethyl] 2-methylsulfanylpyridine-3-carboxylate CAS Name: 2-(methylthio)-3-pyridinecarboxylic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate Traditional Name: 2-(methylthio)nicotinic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-keto-ethyl] ester Formula: C18H18N2O5S MolecularWeight: 374.41092

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=CC=N1)C(=O)OCC(=O)NC2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

CSC1=C(C=CC=N1)C(=O)OCC(=O)NC2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C18H18N2O5S/c1-26-17-13(4-2-7-19-17)18(22)25-11-16(21)20-12-5-6-14-15(10-12)24-9-3-8-23-14/h2,4-7,10H,3,8-9,11H2,1H3,(H,20,21)