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

• ChemBase ID: 233509
• Molecular Formular: C14H11FN2OS2
• Molecular Mass: 306.3783432
• Monoisotopic Mass: 306.0296832
• SMILES: c12c(nc(n(c1=O)CC)S)scc2c1ccc(cc1)F
• Canonical SMILES: CCn1c(S)nc2c(c1=O)c(cs2)c1ccc(cc1)F
• InChI: InChI=1S/C14H11FN2OS2/c1-2-17-13(18)11-10(7-20-12(11)16-14(17)19)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3,(H,16,19)
• InChIKey: WUMCLARBBAVJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988549
• PubChem SID: 164289419
• PubChem CID: 749055

CALCULATED PROPERTIES

• Acid pKa: 6.247239
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.011633
• LogD (pH = 7.4): 3.2010696
• Log P: 4.0772014
• Molar Refractivity: 81.9218 cm^3
• Polarizability: 31.041533 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.702

Product Information

• Purity: 95%