4-(2-fluorophenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 230835
• Molecular Formular: C16H13FN2OS2
• Molecular Mass: 332.4156232
• Monoisotopic Mass: 332.04533327
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCCC1)S)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C16H13FN2OS2/c17-10-6-2-3-7-11(10)19-15(20)13-9-5-1-4-8-12(9)22-14(13)18-16(19)21/h2-3,6-7H,1,4-5,8H2,(H,18,21)
• InChIKey: GIVKUCVPXCDCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-(2-fluorophenyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-(2-Fluoro-phenyl)-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03950774
• PubChem SID: 164286745
• PubChem CID: 2396447

CALCULATED PROPERTIES

• Acid pKa: 5.761284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.143036
• LogD (pH = 7.4): 4.2833767
• Log P: 5.3158197
• Molar Refractivity: 89.2349 cm^3
• Polarizability: 32.704903 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.275

Product Information

• Purity: 95%