4-[2-(4-fluorophenyl)ethyl]-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: 232087
• Molecular Formular: C19H19FN2OS2
• Molecular Mass: 374.4953632
• Monoisotopic Mass: 374.09228346
• SMILES: c12c(nc(n(c1=O)CCc1ccc(F)cc1)S)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H19FN2OS2/c1-11-2-7-14-15(10-11)25-17-16(14)18(23)22(19(24)21-17)9-8-12-3-5-13(20)6-4-12/h3-6,11H,2,7-10H2,1H3,(H,21,24)
• InChIKey: SIVBMMMSNCBXFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988226
• PubChem SID: 164287997
• PubChem CID: 3732005

CALCULATED PROPERTIES

• Acid pKa: 6.351734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.906258
• LogD (pH = 7.4): 5.129439
• Log P: 5.958015
• Molar Refractivity: 103.3735 cm^3
• Polarizability: 38.02259 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.472

Product Information

• Purity: 95%