3-chloro-5-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 234016
• Molecular Formular: C18H14ClF3N2S2
• Molecular Mass: 414.8953696
• Monoisotopic Mass: 414.0239028
• SMILES: c12c(sc3c2CCCC3)nc(nc1Cl)CSc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Clc1nc(CSc2cccc(c2)C(F)(F)F)nc2c1c1CCCCc1s2
• InChI: InChI=1S/C18H14ClF3N2S2/c19-16-15-12-6-1-2-7-13(12)26-17(15)24-14(23-16)9-25-11-5-3-4-10(8-11)18(20,21)22/h3-5,8H,1-2,6-7,9H2
• InChIKey: XCDNOLGAYDIRDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 3-chloro-5-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• Synonyms: 4-chloro-2-({[3-(trifluoromethyl)phenyl]thio}methyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660704
• PubChem SID: 164289926
• PubChem CID: 4583534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.044711
• LogD (pH = 7.4): 7.044711
• Log P: 7.044711
• Molar Refractivity: 102.3049 cm^3
• Polarizability: 38.037457 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.297

Product Information

• Purity: 95%