[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylethanoate

Systemtic Name: [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylethanoate Openeye Name: [(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate CAS Name: 2-[(2,4-dimethylphenyl)thio]acetic acid [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate Traditional Name: 2-[(2,4-dimethylphenyl)thio]acetic acid [(1R)-2-keto-1-methyl-2-(piperonylamino)ethyl] ester Formula: C21H23NO5S MolecularWeight: 401.47602

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC1=CC(=C(C=C1)SCC(=O)O[C@H](C)C(=O)NCC2=CC3=C(C=C2)OCO3)C

InChI

InChI=1S/C21H23NO5S/c1-13-4-7-19(14(2)8-13)28-11-20(23)27-15(3)21(24)22-10-16-5-6-17-18(9-16)26-12-25-17/h4-9,15H,10-12H2,1-3H3,(H,22,24)/t15-/m1/s1