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

• ChemBase ID: 233210
• Molecular Formular: C10H10N2O3S2
• Molecular Mass: 270.328
• Monoisotopic Mass: 270.01328419
• SMILES: c12c(sc(c1C)C(=O)O)nc([nH]c2=O)CSC
• Canonical SMILES: CSCc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)O
• InChI: InChI=1S/C10H10N2O3S2/c1-4-6-8(13)11-5(3-16-2)12-9(6)17-7(4)10(14)15/h3H2,1-2H3,(H,14,15)(H,11,12,13)
• InChIKey: JQXYWLPJFYFWAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04635889
• PubChem SID: 164289120
• PubChem CID: 2452246

CALCULATED PROPERTIES

• Acid pKa: 3.1530862
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6910156
• LogD (pH = 7.4): -1.8214884
• Log P: 1.5252408
• Molar Refractivity: 68.2173 cm^3
• Polarizability: 24.674402 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 1.098

Product Information

• Purity: 95%