3-[5-(4-methylphenyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]propanoic acid

• ChemBase ID: 252018
• Molecular Formular: C16H14N2O3S
• Molecular Mass: 314.35896
• Monoisotopic Mass: 314.07251332
• SMILES: c12c(=O)n(cnc1scc2c1ccc(cc1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cnc2c(c1=O)c(cs2)c1ccc(cc1)C
• InChI: InChI=1S/C16H14N2O3S/c1-10-2-4-11(5-3-10)12-8-22-15-14(12)16(21)18(9-17-15)7-6-13(19)20/h2-5,8-9H,6-7H2,1H3,(H,19,20)
• InChIKey: ZNIUIFMPYBUPGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-methylphenyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
• Synonyms: 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]propanoic acid

Database IDs

• MDL Number: MFCD07847849
• PubChem SID: 164307928
• PubChem CID: 9106535

CALCULATED PROPERTIES

• Acid pKa: 4.2421713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4887502
• LogD (pH = 7.4): -0.23585969
• Log P: 2.7704985
• Molar Refractivity: 85.0232 cm^3
• Polarizability: 32.417248 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.606

Product Information

• Purity: 95%