2-{[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl}acetic acid

• ChemBase ID: 239713
• Molecular Formular: C15H12N2O2S2
• Molecular Mass: 316.39798
• Monoisotopic Mass: 316.03401963
• SMILES: c12c(csc1ncnc2SCC(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CSc1ncnc2c1c(cs2)c1ccc(cc1)C
• InChI: InChI=1S/C15H12N2O2S2/c1-9-2-4-10(5-3-9)11-6-20-14-13(11)15(17-8-16-14)21-7-12(18)19/h2-6,8H,7H2,1H3,(H,18,19)
• InChIKey: GTVPGDGHQCDZLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl}acetic acid
• Synonyms: {[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD01959770
• PubChem SID: 164295623
• PubChem CID: 744736

CALCULATED PROPERTIES

• Acid pKa: 4.4070106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7178369
• LogD (pH = 7.4): 0.9604203
• Log P: 3.843193
• Molar Refractivity: 85.497 cm^3
• Polarizability: 34.026585 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.662

Product Information

• Purity: 95%