4-(2-fluorophenyl)-11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 230795
• Molecular Formular: C17H15FN2OS2
• Molecular Mass: 346.4422032
• Monoisotopic Mass: 346.06098333
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CC(CC1)C)S)c1c(F)cccc1
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)c1ccccc1F
• InChI: InChI=1S/C17H15FN2OS2/c1-9-6-7-10-13(8-9)23-15-14(10)16(21)20(17(22)19-15)12-5-3-2-4-11(12)18/h2-5,9H,6-8H2,1H3,(H,19,22)
• InChIKey: KJLHULQTSDYMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenyl)-11-methyl-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)-11-methyl-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-7-methyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03949044
• PubChem SID: 164286705
• PubChem CID: 4637129

CALCULATED PROPERTIES

• Acid pKa: 5.7995086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.441788
• LogD (pH = 7.4): 4.5790606
• Log P: 5.602839
• Molar Refractivity: 93.7835 cm^3
• Polarizability: 34.536835 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.794

Product Information

• Purity: 95%