2-{thieno[2,3-d]pyrimidin-4-ylsulfanyl}acetic acid

• ChemBase ID: 234175
• Molecular Formular: C8H6N2O2S2
• Molecular Mass: 226.27544
• Monoisotopic Mass: 225.98706944
• SMILES: c12c(ncnc1SCC(=O)O)scc2
• Canonical SMILES: OC(=O)CSc1ncnc2c1ccs2
• InChI: InChI=1S/C8H6N2O2S2/c11-6(12)3-14-8-5-1-2-13-7(5)9-4-10-8/h1-2,4H,3H2,(H,11,12)
• InChIKey: DXFKYUFRYZVSAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{thieno[2,3-d]pyrimidin-4-ylsulfanyl}acetic acid
• IUPAC Traditional name: {thieno[2,3-d]pyrimidin-4-ylsulfanyl}acetic acid
• Synonyms: (thieno[2,3-d]pyrimidin-4-ylthio)acetic acid

Database IDs

• CAS Number: 18740-26-6
• MDL Number: MFCD05265120
• PubChem SID: 164290085
• PubChem CID: 2095458

CALCULATED PROPERTIES

• Acid pKa: 3.8743086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.050619945
• LogD (pH = 7.4): -1.5448697
• Log P: 1.6825464
• Molar Refractivity: 55.3196 cm^3
• Polarizability: 21.387909 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 1.275

Product Information

• Purity: 95%