2-(furan-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 253565
• Molecular Formular: C13H10N2O3S
• Molecular Mass: 274.2951
• Monoisotopic Mass: 274.04121319
• SMILES: c12c(c(c(s1)C(=O)O)C)c(nc(n2)c1occc1)C
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(C)nc(n2)c1ccco1
• InChI: InChI=1S/C13H10N2O3S/c1-6-9-7(2)14-11(8-4-3-5-18-8)15-12(9)19-10(6)13(16)17/h3-5H,1-2H3,(H,16,17)
• InChIKey: PQYPWFCTXVLMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2-(furan-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 2-(2-furyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD09040588
• PubChem SID: 164309475
• PubChem CID: 16227905

CALCULATED PROPERTIES

• Acid pKa: 3.1474192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7829106
• LogD (pH = 7.4): -0.3922673
• Log P: 3.1130936
• Molar Refractivity: 80.49 cm^3
• Polarizability: 27.124216 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.152

Product Information

• Purity: 95%