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

• ChemBase ID: 232045
• Molecular Formular: C23H27FN2OS2
• Molecular Mass: 430.6016832
• Monoisotopic Mass: 430.15488371
• SMILES: c12c(nc(n(c1=O)CCc1ccc(F)cc1)S)sc1c2CCC(C1)C(CC)(C)C
• Canonical SMILES: CCC(C1CCc2c(C1)sc1c2c(=O)n(c(n1)S)CCc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C23H27FN2OS2/c1-4-23(2,3)15-7-10-17-18(13-15)29-20-19(17)21(27)26(22(28)25-20)12-11-14-5-8-16(24)9-6-14/h5-6,8-9,15H,4,7,10-13H2,1-3H3,(H,25,28)
• InChIKey: XWHNVMALEIODMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-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]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-(1,1-Dimethyl-propyl)-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: MFCD03988194
• PubChem SID: 164287955
• PubChem CID: 5101516

CALCULATED PROPERTIES

• Acid pKa: 6.4101133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.3882995
• LogD (pH = 7.4): 6.6336403
• Log P: 7.4342184
• Molar Refractivity: 121.5992 cm^3
• Polarizability: 45.366623 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 7.328

Product Information

• Purity: 95%