[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

Systemtic Name: [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate Openeye Name: [(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate CAS Name: (E)-3-[4-(methylthio)phenyl]-2-propenoic 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] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate Traditional Name: (E)-3-[4-(methylthio)phenyl]acrylic acid [(1R)-2-keto-1-methyl-2-(piperonylamino)ethyl] ester Formula: C21H21NO5S MolecularWeight: 399.46014

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC2=C(C=C1)OCO2)OC(=O)C=CC3=CC=C(C=C3)SC

Isomeric SMILES

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

InChI

InChI=1S/C21H21NO5S/c1-14(27-20(23)10-6-15-3-7-17(28-2)8-4-15)21(24)22-12-16-5-9-18-19(11-16)26-13-25-18/h3-11,14H,12-13H2,1-2H3,(H,22,24)/b10-6+/t14-/m1/s1