4-[4-chloro-3-(trifluoromethyl)phenyl]-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: 233419
• Molecular Formular: C18H14ClF3N2OS2
• Molecular Mass: 430.8947696
• Monoisotopic Mass: 430.01881742
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CC(CC1)C)S)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C18H14ClF3N2OS2/c1-8-2-4-10-13(6-8)27-15-14(10)16(25)24(17(26)23-15)9-3-5-12(19)11(7-9)18(20,21)22/h3,5,7-8H,2,4,6H2,1H3,(H,23,26)
• InChIKey: LJPYWLWMNLKAKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-chloro-3-(trifluoromethyl)phenyl]-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-[4-chloro-3-(trifluoromethyl)phenyl]-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-[4-chloro-3-(trifluoromethyl)phenyl]-2-mercapto-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD03960567
• PubChem SID: 164289329
• PubChem CID: 3745447

CALCULATED PROPERTIES

• Acid pKa: 5.5899906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.7088885
• LogD (pH = 7.4): 5.8771462
• Log P: 6.9420304
• Molar Refractivity: 104.3456 cm^3
• Polarizability: 37.93632 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.083

Product Information

• Purity: 95%