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

• ChemBase ID: 238827
• Molecular Formular: C15H13ClN2O3S
• Molecular Mass: 336.79332
• Monoisotopic Mass: 336.03354097
• SMILES: c12c(=O)n(cnc1scc2c1ccc(cc1)C)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cn1cnc2c(c1=O)c(cs2)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C15H12N2O3S.ClH/c1-9-2-4-10(5-3-9)11-7-21-14-13(11)15(20)17(8-16-14)6-12(18)19;/h2-5,7-8H,6H2,1H3,(H,18,19);1H
• InChIKey: HAVAXMKONVZYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07313037
• PubChem SID: 164294737
• PubChem CID: 16248450

CALCULATED PROPERTIES

• Acid pKa: 3.8441005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87315196
• LogD (pH = 7.4): -0.7084406
• Log P: 2.533486
• Molar Refractivity: 80.3238 cm^3
• Polarizability: 30.581081 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.56

Product Information

• Purity: 95%
• Salt Data: HCl