3-(2,4-difluorophenyl)-1H,2H,3H,4H-thieno[3,2-d]pyrimidine-2,4-dione

• ChemBase ID: 60792
• Molecular Formular: C12H6F2N2O2S
• Molecular Mass: 280.2500464
• Monoisotopic Mass: 280.01180488
• SMILES: n1(c(=O)c2c([nH]c1=O)ccs2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1c(=O)[nH]c2c(c1=O)scc2
• InChI: InChI=1S/C12H6F2N2O2S/c13-6-1-2-9(7(14)5-6)16-11(17)10-8(3-4-19-10)15-12(16)18/h1-5H,(H,15,18)
• InChIKey: JRZULTYQKNXWIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-difluorophenyl)-1H,2H,3H,4H-thieno[3,2-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 3-(2,4-difluorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
• Synonyms: 3-(2,4-Difluorophenyl)thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD09343268
• PubChem SID: 162026533
• PubChem CID: 17441963

CALCULATED PROPERTIES

• Acid pKa: 10.030885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8268552
• LogD (pH = 7.4): 2.8259032
• Log P: 2.8268673
• Molar Refractivity: 65.7731 cm^3
• Polarizability: 23.525927 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false