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

• ChemBase ID: 234176
• Molecular Formular: C11H12N2O2S2
• Molecular Mass: 268.35518
• Monoisotopic Mass: 268.03401963
• SMILES: c12c(sc(c2C)C)nc(nc1SCC(=O)O)C
• Canonical SMILES: OC(=O)CSc1nc(C)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C11H12N2O2S2/c1-5-6(2)17-11-9(5)10(12-7(3)13-11)16-4-8(14)15/h4H2,1-3H3,(H,14,15)
• InChIKey: KYUSHTZAQSEDIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({trimethylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({trimethylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetic acid
• Synonyms: [(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD04141629
• PubChem SID: 164290086
• PubChem CID: 969868

CALCULATED PROPERTIES

• Acid pKa: 4.3996058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2732074
• LogD (pH = 7.4): 0.50422806
• Log P: 3.407604
• Molar Refractivity: 70.0415 cm^3
• Polarizability: 26.641405 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 2.722

Product Information

• Purity: 95%