2-(furan-2-yl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 254552
• Molecular Formular: C12H8N2O4S
• Molecular Mass: 276.26792
• Monoisotopic Mass: 276.02047775
• SMILES: c12c(c(c(s2)C(=O)O)C)c(=O)[nH]c(n1)c1occc1
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)c1ccco1
• InChI: InChI=1S/C12H8N2O4S/c1-5-7-10(15)13-9(6-3-2-4-18-6)14-11(7)19-8(5)12(16)17/h2-4H,1H3,(H,16,17)(H,13,14,15)
• InChIKey: CUNDIZJJBIEXNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2-(furan-2-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 2-(2-furyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD09863305
• PubChem SID: 164310462
• PubChem CID: 25504136

CALCULATED PROPERTIES

• Acid pKa: 3.1430342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.39298454
• LogD (pH = 7.4): -1.5173715
• Log P: 1.9377432
• Molar Refractivity: 68.7985 cm^3
• Polarizability: 24.434383 Å^3
• Polar Surface Area: 91.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.05

Product Information

• Purity: 95%