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

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 3-phenylsulfanylpropanoate Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethyl] 3-phenylsulfanylpropanoate CAS Name: 3-(phenylthio)propanoic 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] 3-phenylsulfanylpropanoate Traditional Name: 3-(phenylthio)propionic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-keto-ethyl] ester Formula: C20H21NO5S MolecularWeight: 387.44944

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)NC(=O)COC(=O)CCSC3=CC=CC=C3)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)NC(=O)COC(=O)CCSC3=CC=CC=C3)OC1

InChI

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