5-(4-fluorophenyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 249579
• Molecular Formular: C12H7FN2OS2
• Molecular Mass: 278.3251832
• Monoisotopic Mass: 277.99838307
• SMILES: c12c(c(=O)[nH]c(n1)S)c(cs2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc2c1c(=O)[nH]c(n2)S
• InChI: InChI=1S/C12H7FN2OS2/c13-7-3-1-6(2-4-7)8-5-18-11-9(8)10(16)14-12(17)15-11/h1-5H,(H2,14,15,16,17)
• InChIKey: BLDPLMMXLFYMKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-(4-fluorophenyl)-2-sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-(4-fluorophenyl)-2-mercaptothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06655918
• PubChem SID: 164305489
• PubChem CID: 2307033

CALCULATED PROPERTIES

• Acid pKa: 6.176714
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4206574
• LogD (pH = 7.4): 2.5917408
• Log P: 3.4967172
• Molar Refractivity: 72.2765 cm^3
• Polarizability: 27.371647 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 333 - 335°C
• Hydrophobicity(logP): 3.096

Product Information

• Purity: 95%