[2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

Systemtic Name: [2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate Openeye Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate CAS Name: (E)-3-(1,3-benzodioxol-5-yl)-2-propenoic acid [2-oxo-2-[3-(phenylthio)propylamino]ethyl] ester IUPAC Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate Traditional Name: (E)-3-(1,3-benzodioxol-5-yl)acrylic acid [2-keto-2-[3-(phenylthio)propylamino]ethyl] ester Formula: C21H21NO5S MolecularWeight: 399.46014

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C=CC(=O)OCC(=O)NCCCSC3=CC=CC=C3

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)/C=C/C(=O)OCC(=O)NCCCSC3=CC=CC=C3

InChI

InChI=1S/C21H21NO5S/c23-20(22-11-4-12-28-17-5-2-1-3-6-17)14-25-21(24)10-8-16-7-9-18-19(13-16)27-15-26-18/h1-3,5-10,13H,4,11-12,14-15H2,(H,22,23)/b10-8+