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

Systemtic Name: [2-oxidanylidene-2-(2-phenylsulfanylethylamino)ethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate Openeye Name: [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate CAS Name: 3,4-dihydro-2H-1,5-benzodioxepin-7-carboxylic acid [2-oxo-2-[2-(phenylthio)ethylamino]ethyl] ester IUPAC Name: [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate Traditional Name: 3,4-dihydro-2H-1,5-benzodioxepin-7-carboxylic acid [2-keto-2-[2-(phenylthio)ethylamino]ethyl] ester Formula: C20H21NO5S MolecularWeight: 387.44944

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)C(=O)OCC(=O)NCCSC3=CC=CC=C3)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)C(=O)OCC(=O)NCCSC3=CC=CC=C3)OC1

InChI

InChI=1S/C20H21NO5S/c22-19(21-9-12-27-16-5-2-1-3-6-16)14-26-20(23)15-7-8-17-18(13-15)25-11-4-10-24-17/h1-3,5-8,13H,4,9-12,14H2,(H,21,22)