[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] 2-(2-oxidanylidenepropylsulfanyl)benzoate

Systemtic Name: [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] 2-(2-oxidanylidenepropylsulfanyl)benzoate Openeye Name: [(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethyl] 2-acetonylsulfanylbenzoate CAS Name: 2-(2-oxopropylthio)benzoic 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-oxopropylsulfanyl)benzoate Traditional Name: 2-(acetonylthio)benzoic acid [(1R)-2-keto-1-methyl-2-(piperonylamino)ethyl] ester Formula: C21H21NO6S MolecularWeight: 415.45954

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC2=C(C=C1)OCO2)OC(=O)C3=CC=CC=C3SCC(=O)C

Isomeric SMILES

C[C@H](C(=O)NCC1=CC2=C(C=C1)OCO2)OC(=O)C3=CC=CC=C3SCC(=O)C

InChI

InChI=1S/C21H21NO6S/c1-13(23)11-29-19-6-4-3-5-16(19)21(25)28-14(2)20(24)22-10-15-7-8-17-18(9-15)27-12-26-17/h3-9,14H,10-12H2,1-2H3,(H,22,24)/t14-/m1/s1