16-(1H-1,3-benzodiazol-2-ylsulfanyl)-14-methyl-13-(2,2,2-trifluoroethoxy)-1,8,10-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,11,13,15-heptaene

• ChemBase ID: 161231
• Molecular Formular: C23H16F3N5OS
• Molecular Mass: 467.4662496
• Monoisotopic Mass: 467.10276582
• SMILES: c1cccc2c1n1c(n2)n2c(c1Sc1nc3ccccc3[nH]1)c(c(cc2)OCC(F)(F)F)C
• Canonical SMILES: Cc1c(ccn2c1c(Sc1nc3c([nH]1)cccc3)n1c2nc2c1cccc2)OCC(F)(F)F
• InChI: InChI=1S/C23H16F3N5OS/c1-13-18(32-12-23(24,25)26)10-11-30-19(13)20(31-17-9-5-4-8-16(17)29-22(30)31)33-21-27-14-6-2-3-7-15(14)28-21/h2-11H,12H2,1H3,(H,27,28)
• InChIKey: BJRFQGDDNNBKOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-(1H-1,3-benzodiazol-2-ylsulfanyl)-14-methyl-13-(2,2,2-trifluoroethoxy)-1,8,10-triazatetracyclo[7.7.0.0^2,^7.0^1^0,^1^5]hexadeca-2,4,6,8,11,13,15-heptaene
• IUPAC Traditional name: 16-(1H-1,3-benzodiazol-2-ylsulfanyl)-14-methyl-13-(2,2,2-trifluoroethoxy)-1,8,10-triazatetracyclo[7.7.0.0^2,^7.0^1^0,^1^5]hexadeca-2,4,6,8,11,13,15-heptaene
• Synonyms: Lansoprazole Impurity; 10-(1H-Benzimidazol-2-ylsulfanyl)-1-methyl-2-(2,2,2-trifluoroethoxy)-4a,5,9b-triazaindeno[2,1-a]indeneDISCONTINUED

Database IDs

• PubChem SID: 162255366
• PubChem CID: 58129422

CALCULATED PROPERTIES

• Acid pKa: 9.935218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7965703
• LogD (pH = 7.4): 5.830643
• Log P: 6.3114
• Molar Refractivity: 131.8141 cm^3
• Polarizability: 47.494434 Å^3
• Polar Surface Area: 59.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B197855

Lansoprazole (L175000) impurity.