[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate

Systemtic Name: [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate Openeye Name: [2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethyl] 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate CAS Name: 3-[4,6-dimethyl-2-(methylthio)-5-pyrimidinyl]propanoic acid [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate Traditional Name: 3-[4,6-dimethyl-2-(methylthio)pyrimidin-5-yl]propionic acid [2-keto-1-methyl-2-(piperonylamino)ethyl] ester Formula: C21H25N3O5S MolecularWeight: 431.5053

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SC)C)CCC(=O)OC(C)C(=O)NCC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC1=C(C(=NC(=N1)SC)C)CCC(=O)OC(C)C(=O)NCC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C21H25N3O5S/c1-12-16(13(2)24-21(23-12)30-4)6-8-19(25)29-14(3)20(26)22-10-15-5-7-17-18(9-15)28-11-27-17/h5,7,9,14H,6,8,10-11H2,1-4H3,(H,22,26)