2-{4-oxo-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetic acid

• ChemBase ID: 122338
• Molecular Formular: C14H10N2O3S
• Molecular Mass: 286.3058
• Monoisotopic Mass: 286.04121319
• SMILES: c12c(ncn(c1=O)CC(=O)O)sc(c2)c1ccccc1
• Canonical SMILES: OC(=O)Cn1cnc2c(c1=O)cc(s2)c1ccccc1
• InChI: InChI=1S/C14H10N2O3S/c17-12(18)7-16-8-15-13-10(14(16)19)6-11(20-13)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,17,18)
• InChIKey: CPBYPPJIQRNDEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-oxo-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetic acid
• IUPAC Traditional name: {4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl}acetic acid
• Synonyms: 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)acetic acid; (4-oxo-6-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)acetic acid

Database IDs

• MDL Number: MFCD02730281
• PubChem SID: 162216691
• PubChem CID: 801032

CALCULATED PROPERTIES

• Acid pKa: 3.6682892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18524425
• LogD (pH = 7.4): -1.3020216
• Log P: 2.0167706
• Molar Refractivity: 75.0667 cm^3
• Polarizability: 28.827778 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.272

Product Information

• Purity: 95%