2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetic acid

• ChemBase ID: 230946
• Molecular Formular: C10H10N2O2S2
• Molecular Mass: 254.3286
• Monoisotopic Mass: 254.01836957
• SMILES: c12c(c(c(s1)C)C)c(ncn2)SCC(=O)O
• Canonical SMILES: Cc1c(C)sc2c1c(SCC(=O)O)ncn2
• InChI: InChI=1S/C10H10N2O2S2/c1-5-6(2)16-10-8(5)9(11-4-12-10)15-3-7(13)14/h4H,3H2,1-2H3,(H,13,14)
• InChIKey: VSOXJMQZOPRPGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 296262-16-3
• MDL Number: MFCD00449576
• PubChem SID: 164286856
• PubChem CID: 716402

CALCULATED PROPERTIES

• Acid pKa: 4.299223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6162721
• LogD (pH = 7.4): -0.121939644
• Log P: 2.8418286
• Molar Refractivity: 65.4171 cm^3
• Polarizability: 24.885983 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 2.223

Product Information

• Purity: 95%