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

• ChemBase ID: 253655
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c12c(c(c(s1)C(=O)O)C)c(nc(n2)CC)C
• Canonical SMILES: CCc1nc(C)c2c(n1)sc(c2C)C(=O)O
• InChI: InChI=1S/C11H12N2O2S/c1-4-7-12-6(3)8-5(2)9(11(14)15)16-10(8)13-7/h4H2,1-3H3,(H,14,15)
• InChIKey: PJBBERXZMJVUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09376384
• PubChem SID: 164309565
• PubChem CID: 16227956

CALCULATED PROPERTIES

• Acid pKa: 3.1745305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5358279
• LogD (pH = 7.4): -0.6416639
• Log P: 2.5985816
• Molar Refractivity: 61.9393 cm^3
• Polarizability: 23.570257 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.696

Product Information

• Purity: 95%