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

• ChemBase ID: 192282
• Molecular Formular: C14H12N2O6S
• Molecular Mass: 336.31988
• Monoisotopic Mass: 336.04160711
• SMILES: c1(c([nH]c(=S)[nH]c1=O)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(O)[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C14H12N2O6S/c1-20-6-4-3-5-7(10(6)21-2)13(19)22-9(5)8-11(17)15-14(23)16-12(8)18/h3-4,9H,1-2H3,(H3,15,16,17,18,23)
• InChIKey: IYVXZRPLJKPHGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-6-hydroxy-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-2-sulfanylidene-1,3-dihydropyrimidin-4-one

Database IDs

• PubChem SID: 164248192
• PubChem CID: 3769842

CALCULATED PROPERTIES

• Acid pKa: 6.4502296
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0301679
• LogD (pH = 7.4): 0.081283696
• Log P: 1.0762912
• Molar Refractivity: 92.3437 cm^3
• Polarizability: 31.968155 Å^3
• Polar Surface Area: 106.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds