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

• ChemBase ID: 260401
• Molecular Formular: C11H12N2O2S2
• Molecular Mass: 268.35518
• Monoisotopic Mass: 268.03401963
• SMILES: c12c(c(c(s1)C)C)c(ncn2)SCCC(=O)O
• Canonical SMILES: Cc1c(C)sc2c1c(SCCC(=O)O)ncn2
• InChI: InChI=1S/C11H12N2O2S2/c1-6-7(2)17-11-9(6)10(12-5-13-11)16-4-3-8(14)15/h5H,3-4H2,1-2H3,(H,14,15)
• InChIKey: LFKHJLLYVAMGMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01918590
• PubChem SID: 164316311
• PubChem CID: 719976

CALCULATED PROPERTIES

• Acid pKa: 4.546848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2883313
• LogD (pH = 7.4): 0.51551324
• Log P: 3.2863972
• Molar Refractivity: 70.0181 cm^3
• Polarizability: 26.71508 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 2.552

Product Information

• Purity: 95%