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

• ChemBase ID: 231037
• Molecular Formular: C15H12N2O2S2
• Molecular Mass: 316.39798
• Monoisotopic Mass: 316.03401963
• SMILES: c12c(sc(c2C)C)ncnc1Sc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1Sc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C15H12N2O2S2/c1-8-9(2)20-13-12(8)14(17-7-16-13)21-11-6-4-3-5-10(11)15(18)19/h3-7H,1-2H3,(H,18,19)
• InChIKey: TZPXEPYUAQIFRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964551
• PubChem SID: 164286947
• PubChem CID: 2384232

CALCULATED PROPERTIES

• Acid pKa: 3.257234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6695666
• LogD (pH = 7.4): 1.4584053
• Log P: 4.8932943
• Molar Refractivity: 86.3663 cm^3
• Polarizability: 32.559456 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 3.867

Product Information

• Purity: 95%