[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate CAS Name: 3,4-dihydro-2H-1,5-benzodioxepin-7-carboxylic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate Traditional Name: 3,4-dihydro-2H-1,5-benzodioxepin-7-carboxylic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C20H18N2O5S MolecularWeight: 398.43232

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC=CC=C3SCC#N)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC=CC=C3SCC#N)OC1

InChI

InChI=1S/C20H18N2O5S/c21-8-11-28-18-5-2-1-4-15(18)22-19(23)13-27-20(24)14-6-7-16-17(12-14)26-10-3-9-25-16/h1-2,4-7,12H,3,9-11,13H2,(H,22,23)