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

• ChemBase ID: 230849
• Molecular Formular: C17H13F3N2OS2
• Molecular Mass: 382.4231296
• Monoisotopic Mass: 382.04213971
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCCC1)S)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1c1ccccc1C(F)(F)F)CCCC3
• InChI: InChI=1S/C17H13F3N2OS2/c18-17(19,20)10-6-2-3-7-11(10)22-15(23)13-9-5-1-4-8-12(9)25-14(13)21-16(22)24/h2-3,6-7H,1,4-5,8H2,(H,21,24)
• InChIKey: XXHPMHNJMMKMRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03950775
• PubChem SID: 164286759
• PubChem CID: 2396448

CALCULATED PROPERTIES

• Acid pKa: 5.674062
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.849254
• LogD (pH = 7.4): 5.0008087
• Log P: 6.0509663
• Molar Refractivity: 94.9922 cm^3
• Polarizability: 34.149334 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.045

Product Information

• Purity: 95%