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

• ChemBase ID: 234173
• Molecular Formular: C19H12N2O2S2
• Molecular Mass: 364.44078
• Monoisotopic Mass: 364.03401963
• SMILES: c12c(Sc3c(C(=O)O)cccc3)ncnc2scc1c1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1Sc1ncnc2c1c(cs2)c1ccccc1
• InChI: InChI=1S/C19H12N2O2S2/c22-19(23)13-8-4-5-9-15(13)25-18-16-14(12-6-2-1-3-7-12)10-24-17(16)20-11-21-18/h1-11H,(H,22,23)
• InChIKey: QNAVYABNYJQGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-phenylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)benzoic acid
• IUPAC Traditional name: 2-({5-phenylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)benzoic acid
• Synonyms: 2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)thio]benzoic acid

Database IDs

• MDL Number: MFCD05265122
• PubChem SID: 164290083
• PubChem CID: 2095462

CALCULATED PROPERTIES

• Acid pKa: 3.2572207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1573737
• LogD (pH = 7.4): 1.9463203
• Log P: 5.3812375
• Molar Refractivity: 101.405 cm^3
• Polarizability: 39.98693 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.807

Product Information

• Purity: 95%