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

• ChemBase ID: 232037
• Molecular Formular: C18H17FN2OS2
• Molecular Mass: 360.4687832
• Monoisotopic Mass: 360.07663339
• SMILES: c12c(nc(n(c1=O)CCc1ccc(F)cc1)S)sc1c2CCCC1
• Canonical SMILES: Fc1ccc(cc1)CCn1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C18H17FN2OS2/c19-12-7-5-11(6-8-12)9-10-21-17(22)15-13-3-1-2-4-14(13)24-16(15)20-18(21)23/h5-8H,1-4,9-10H2,(H,20,23)
• InChIKey: WULJBIFDNVMJRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988195
• PubChem SID: 164287947
• PubChem CID: 2433145

CALCULATED PROPERTIES

• Acid pKa: 6.321071
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.6158147
• LogD (pH = 7.4): 4.828199
• Log P: 5.6709957
• Molar Refractivity: 98.8249 cm^3
• Polarizability: 36.18894 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.953

Product Information

• Purity: 95%