2-[6-(methoxycarbonyl)-2-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-5-yl]acetic acid

• ChemBase ID: 250233
• Molecular Formular: C11H10N2O5S
• Molecular Mass: 282.2725
• Monoisotopic Mass: 282.03104243
• SMILES: c12c(sc(c1CC(=O)O)C(=O)OC)nc([nH]c2=O)C
• Canonical SMILES: COC(=O)c1sc2c(c1CC(=O)O)c(=O)[nH]c(n2)C
• InChI: InChI=1S/C11H10N2O5S/c1-4-12-9(16)7-5(3-6(14)15)8(11(17)18-2)19-10(7)13-4/h3H2,1-2H3,(H,14,15)(H,12,13,16)
• InChIKey: HBLCXFWCGIGZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(methoxycarbonyl)-2-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-5-yl]acetic acid
• IUPAC Traditional name: [6-(methoxycarbonyl)-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetic acid
• Synonyms: [6-(methoxycarbonyl)-2-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl]acetic acid

Database IDs

• MDL Number: MFCD07343865
• PubChem SID: 164306143
• PubChem CID: 7063832

CALCULATED PROPERTIES

• Acid pKa: 3.366126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6353843
• LogD (pH = 7.4): -2.9224842
• Log P: 0.3322991
• Molar Refractivity: 66.7726 cm^3
• Polarizability: 24.433516 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.074

Product Information

• Purity: 95%