[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 2-phenylsulfanylpyridine-3-carboxylate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 2-phenylsulfanylpyridine-3-carboxylate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 2-phenylsulfanylpyridine-3-carboxylate CAS Name: 2-(phenylthio)-3-pyridinecarboxylic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate Traditional Name: 2-(phenylthio)nicotinic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C20H22N2O3S MolecularWeight: 370.46528

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)COC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3

Isomeric SMILES

C1CCCN(CC1)C(=O)COC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3

InChI

InChI=1S/C20H22N2O3S/c23-18(22-13-6-1-2-7-14-22)15-25-20(24)17-11-8-12-21-19(17)26-16-9-4-3-5-10-16/h3-5,8-12H,1-2,6-7,13-15H2