5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-6-hydroxy-1-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 185915
• Molecular Formular: C15H14N2O6S
• Molecular Mass: 350.34646
• Monoisotopic Mass: 350.05725718
• SMILES: c1(c(n(c(=S)[nH]c1=O)C)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(=O)[nH]c(=S)n(c1O)C
• InChI: InChI=1S/C15H14N2O6S/c1-17-13(19)9(12(18)16-15(17)24)10-6-4-5-7(21-2)11(22-3)8(6)14(20)23-10/h4-5,10,19H,1-3H3,(H,16,18,24)
• InChIKey: HFIWMQRYZPTURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-6-hydroxy-1-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-6-hydroxy-1-methyl-2-sulfanylidene-3H-pyrimidin-4-one

Database IDs

• PubChem SID: 164241825
• PubChem CID: 3525688

CALCULATED PROPERTIES

• Acid pKa: 6.455881
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2544106
• LogD (pH = 7.4): 0.3104329
• Log P: 1.2999673
• Molar Refractivity: 97.2404 cm^3
• Polarizability: 33.795097 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds