4-{5-ethyl-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}benzoic acid

• ChemBase ID: 234130
• Molecular Formular: C16H14N2O3S
• Molecular Mass: 314.35896
• Monoisotopic Mass: 314.07251332
• SMILES: c12c(c(=O)[nH]c(n1)c1ccc(C(=O)O)cc1)c(c(s2)C)CC
• Canonical SMILES: CCc1c(C)sc2c1c(=O)[nH]c(n2)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H14N2O3S/c1-3-11-8(2)22-15-12(11)14(19)17-13(18-15)9-4-6-10(7-5-9)16(20)21/h4-7H,3H2,1-2H3,(H,20,21)(H,17,18,19)
• InChIKey: LHLBGCWMZBFFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-ethyl-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}benzoic acid
• IUPAC Traditional name: 4-{5-ethyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}benzoic acid
• Synonyms: 4-(5-ethyl-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD05262610
• PubChem SID: 164290040
• PubChem CID: 2099954

CALCULATED PROPERTIES

• Acid pKa: 3.9141395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2400694
• LogD (pH = 7.4): 0.6274221
• Log P: 3.8354867
• Molar Refractivity: 86.2808 cm^3
• Polarizability: 30.983774 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.524

Product Information

• Purity: 95%