11-{[3-(methylsulfanyl)propyl]amino}-4-{[3-(trifluoromethyl)phenyl]methyl}-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 839791
• Molecular Formular: C22H24F3N3OS2
• Molecular Mass: 467.5706696
• Monoisotopic Mass: 467.13128906
• SMILES: c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)sc1c2CCC(C1)NCCCSC
• Canonical SMILES: CSCCCNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F3N3OS2/c1-30-9-3-8-26-16-6-7-17-18(11-16)31-20-19(17)21(29)28(13-27-20)12-14-4-2-5-15(10-14)22(23,24)25/h2,4-5,10,13,16,26H,3,6-9,11-12H2,1H3
• InChIKey: CCBHGJIFOLWXLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-{[3-(methylsulfanyl)propyl]amino}-4-{[3-(trifluoromethyl)phenyl]methyl}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 11-{[3-(methylsulfanyl)propyl]amino}-4-{[3-(trifluoromethyl)phenyl]methyl}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-{[3-(methylthio)propyl]amino}-3-[3-(trifluoromethyl)benzyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.812753
• LogD (pH = 7.4): 2.5538254
• Log P: 5.0290875
• Molar Refractivity: 121.9637 cm^3
• Polarizability: 44.577797 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.9
• LOG S: -6.73
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6