2-benzyl-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 250267
• Molecular Formular: C15H12N2O3S
• Molecular Mass: 300.33238
• Monoisotopic Mass: 300.05686325
• SMILES: c12c(sc(c1C)C(=O)O)nc([nH]c2=O)Cc1ccccc1
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)Cc1ccccc1
• InChI: InChI=1S/C15H12N2O3S/c1-8-11-13(18)16-10(7-9-5-3-2-4-6-9)17-14(11)21-12(8)15(19)20/h2-6H,7H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: DMVRIOBFXVERIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03030516
• PubChem SID: 164306177
• PubChem CID: 7063836

CALCULATED PROPERTIES

• Acid pKa: 3.1640277
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.531266
• LogD (pH = 7.4): -0.599453
• Log P: 2.6571975
• Molar Refractivity: 80.459 cm^3
• Polarizability: 29.26603 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 342 - 344°C
• Hydrophobicity(logP): 2.457

Product Information

• Purity: 95%