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

• ChemBase ID: 234536
• Molecular Formular: C16H15FN2OS2
• Molecular Mass: 334.4315032
• Monoisotopic Mass: 334.06098333
• SMILES: c12c(nc(n(c1=O)CCCC)S)scc2c1ccc(cc1)F
• Canonical SMILES: CCCCn1c(S)nc2c(c1=O)c(cs2)c1ccc(cc1)F
• InChI: InChI=1S/C16H15FN2OS2/c1-2-3-8-19-15(20)13-12(9-22-14(13)18-16(19)21)10-4-6-11(17)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,18,21)
• InChIKey: GVLWOAFVSNPODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06335750
• PubChem SID: 164290446
• PubChem CID: 2117531

CALCULATED PROPERTIES

• Acid pKa: 6.3247166
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.988737
• LogD (pH = 7.4): 4.2026796
• Log P: 5.0442924
• Molar Refractivity: 91.0468 cm^3
• Polarizability: 34.715454 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.76

Product Information

• Purity: 95%