[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate CAS Name: 2-[(4-cyanophenyl)methylthio]benzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate Traditional Name: 2-[(4-cyanobenzyl)thio]benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C23H24N2O3S MolecularWeight: 408.51326

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)COC(=O)C2=CC=CC=C2SCC3=CC=C(C=C3)C#N

Isomeric SMILES

C1CCCN(CC1)C(=O)COC(=O)C2=CC=CC=C2SCC3=CC=C(C=C3)C#N

InChI

InChI=1S/C23H24N2O3S/c24-15-18-9-11-19(12-10-18)17-29-21-8-4-3-7-20(21)23(27)28-16-22(26)25-13-5-1-2-6-14-25/h3-4,7-12H,1-2,5-6,13-14,16-17H2