4-(2-fluorophenyl)-6-methyl-1H,2H-thieno[2,3-d]pyrimidin-2-one

• ChemBase ID: 169239
• Molecular Formular: C13H9FN2OS
• Molecular Mass: 260.2867632
• Monoisotopic Mass: 260.04196214
• SMILES: c1c(sc2c1c(nc(=O)[nH]2)c1ccccc1F)C
• Canonical SMILES: Cc1sc2c(c1)c(nc(=O)[nH]2)c1ccccc1F
• InChI: InChI=1S/C13H9FN2OS/c1-7-6-9-11(8-4-2-3-5-10(8)14)15-13(17)16-12(9)18-7/h2-6H,1H3,(H,15,16,17)
• InChIKey: ZSCWXOLBESBZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenyl)-6-methyl-1H,2H-thieno[2,3-d]pyrimidin-2-one
• IUPAC Traditional name: 4-(2-fluorophenyl)-6-methyl-1H-thieno[2,3-d]pyrimidin-2-one
• Synonyms: 4-(2-Fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-2(1H)-one

Database IDs

• CAS Number: 50263-91-7
• PubChem SID: 162263371
• PubChem CID: 21487735

CALCULATED PROPERTIES

• Acid pKa: 9.017572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.651094
• LogD (pH = 7.4): 3.641389
• Log P: 3.6512191
• Molar Refractivity: 68.6687 cm^3
• Polarizability: 24.921862 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - F595770

Thieno[2,3-d]pyrimidine derivative.