2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetic acid

• ChemBase ID: 312191
• Molecular Formular: C9H8N2O2S2
• Molecular Mass: 240.30202
• Monoisotopic Mass: 240.00271951
• SMILES: c12c(sc(c2)C)ncnc1SCC(=O)O
• Canonical SMILES: OC(=O)CSc1ncnc2c1cc(s2)C
• InChI: InChI=1S/C9H8N2O2S2/c1-5-2-6-8(14-3-7(12)13)10-4-11-9(6)15-5/h2,4H,3H2,1H3,(H,12,13)
• InChIKey: UADAVIOFIOBDAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 890014-20-7
• MDL Number: MFCD06255219

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8895095
• LogD (pH = 7.4): -0.78688145
• Log P: 2.3284073
• Molar Refractivity: 60.3759 cm^3
• Polarizability: 23.136944 Å^3
• Polar Surface Area: 63.08 Å^2