[2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 3-(1,3-benzodioxol-5-yl)propanoate

Systemtic Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 3-(1,3-benzodioxol-5-yl)propanoate Openeye Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxo-ethyl] 3-(1,3-benzodioxol-5-yl)propanoate CAS Name: 3-(1,3-benzodioxol-5-yl)propanoic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-oxoethyl] ester IUPAC Name: [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate Traditional Name: 3-(1,3-benzodioxol-5-yl)propionic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-keto-ethyl] ester Formula: C21H21NO6S MolecularWeight: 415.45954

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C=CC(=C1)C(=O)COC(=O)CCC2=CC3=C(C=C2)OCO3)SC

Isomeric SMILES

CC(=O)NC1=C(C=CC(=C1)C(=O)COC(=O)CCC2=CC3=C(C=C2)OCO3)SC

InChI

InChI=1S/C21H21NO6S/c1-13(23)22-16-10-15(5-7-20(16)29-2)17(24)11-26-21(25)8-4-14-3-6-18-19(9-14)28-12-27-18/h3,5-7,9-10H,4,8,11-12H2,1-2H3,(H,22,23)