2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 253765
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c12c(c(c(s1)C(=O)O)C)c(nc(n2)C1CC1)C
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(C)nc(n2)C1CC1
• InChI: InChI=1S/C12H12N2O2S/c1-5-8-6(2)13-10(7-3-4-7)14-11(8)17-9(5)12(15)16/h7H,3-4H2,1-2H3,(H,15,16)
• InChIKey: SQXQFDZJONADBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD09403126
• PubChem SID: 164309675
• PubChem CID: 17480730

CALCULATED PROPERTIES

• Acid pKa: 3.1638913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6018802
• LogD (pH = 7.4): -0.5754788
• Log P: 2.7462368
• Molar Refractivity: 64.7116 cm^3
• Polarizability: 24.686083 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.611

Product Information

• Purity: 95%