2-{[(2,5-dimethylphenyl)sulfanyl]methyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 236617
• Molecular Formular: C17H16N2O3S2
• Molecular Mass: 360.45054
• Monoisotopic Mass: 360.06023438
• SMILES: c12c(sc(c1C)C(=O)O)nc([nH]c2=O)CSc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)SCc1[nH]c(=O)c2c(n1)sc(c2C)C(=O)O)C
• InChI: InChI=1S/C17H16N2O3S2/c1-8-4-5-9(2)11(6-8)23-7-12-18-15(20)13-10(3)14(17(21)22)24-16(13)19-12/h4-6H,7H2,1-3H3,(H,21,22)(H,18,19,20)
• InChIKey: RJMDXFZYQNDCER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,5-dimethylphenyl)sulfanyl]methyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2-{[(2,5-dimethylphenyl)sulfanyl]methyl}-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 2-{[(2,5-dimethylphenyl)thio]methyl}-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD06345765
• PubChem SID: 164292527
• PubChem CID: 2121598

CALCULATED PROPERTIES

• Acid pKa: 3.1581073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7143216
• LogD (pH = 7.4): 0.58340186
• Log P: 3.8862274
• Molar Refractivity: 98.2249 cm^3
• Polarizability: 35.8308 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295 - 297°C
• Hydrophobicity(logP): 3.515

Product Information

• Purity: 95%