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

• ChemBase ID: 250111
• Molecular Formular: C13H12N2O5S
• Molecular Mass: 308.30978
• Monoisotopic Mass: 308.04669249
• SMILES: c12c(c(c(s2)C(=O)OC)CC(=O)O)c(=O)[nH]c(n1)C1CC1
• Canonical SMILES: COC(=O)c1sc2c(c1CC(=O)O)c(=O)[nH]c(n2)C1CC1
• InChI: InChI=1S/C13H12N2O5S/c1-20-13(19)9-6(4-7(16)17)8-11(18)14-10(5-2-3-5)15-12(8)21-9/h5H,2-4H2,1H3,(H,16,17)(H,14,15,18)
• InChIKey: OKYLUOLBHSOKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339249
• PubChem SID: 164306021
• PubChem CID: 7063814

CALCULATED PROPERTIES

• Acid pKa: 3.49808
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.72782177
• LogD (pH = 7.4): -2.108283
• Log P: 1.131441
• Molar Refractivity: 74.1718 cm^3
• Polarizability: 27.356188 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.81

Product Information

• Purity: 95%