2-{[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino}acetic acid

• ChemBase ID: 275142
• Molecular Formular: C14H10FN3O2S
• Molecular Mass: 303.3115032
• Monoisotopic Mass: 303.0477758
• SMILES: c12c(csc1ncnc2NCC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CNc1ncnc2c1c(cs2)c1ccc(cc1)F
• InChI: InChI=1S/C14H10FN3O2S/c15-9-3-1-8(2-4-9)10-6-21-14-12(10)13(17-7-18-14)16-5-11(19)20/h1-4,6-7H,5H2,(H,19,20)(H,16,17,18)
• InChIKey: NXBDWKKFBANLRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino}acetic acid
• IUPAC Traditional name: {[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino}acetic acid
• Synonyms: 2-{[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino}acetic acid

Database IDs

• MDL Number: MFCD11561679
• PubChem SID: 164331052
• PubChem CID: 28818526

CALCULATED PROPERTIES

• Acid pKa: 3.4983466
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2821805
• LogD (pH = 7.4): -0.4065289
• Log P: 2.0755436
• Molar Refractivity: 77.9595 cm^3
• Polarizability: 30.0184 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.214

Product Information

• Purity: 95%