[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl] 2-(2,5-dimethylphenyl)sulfanylethanoate

Systemtic Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl] 2-(2,5-dimethylphenyl)sulfanylethanoate Openeye Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate CAS Name: 2-[(2,5-dimethylphenyl)thio]acetic acid [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate Traditional Name: 2-[(2,5-dimethylphenyl)thio]acetic acid [2-keto-2-(piperonylamino)ethyl] ester Formula: C20H21NO5S MolecularWeight: 387.44944

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)SCC(=O)OCC(=O)NCC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC1=CC(=C(C=C1)C)SCC(=O)OCC(=O)NCC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C20H21NO5S/c1-13-3-4-14(2)18(7-13)27-11-20(23)24-10-19(22)21-9-15-5-6-16-17(8-15)26-12-25-16/h3-8H,9-12H2,1-2H3,(H,21,22)