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    CAS 117977-21-6

    BUILDING BLOCK

    MARKET PLACE

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    2D Structure
    Also known as: 117977-21-6, Rabeprazole sulfide, 2-[[[4-(3-methoxypropoxy)-3-methylpyridine-2-yl ]methyl]thio]-1h-benzimidazole, Rabeprazole-thioether, Rabeprazole impurity e, 2-[[[4-(3-methoxy propoxy)-3-methyl pyridine-2-yl ]methyl ] thio]-1h-benzimidazole
    Molecular Formula
    C18H21N3O2S
    Molecular Weight
    343.4  g/mol
    InChI Key
    BSXAHDOWMOSVAP-UHFFFAOYSA-N
    FDA UNII
    304S7E320P
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfanyl]-1H-benzimidazole
    2.1.2 InChI
    InChI=1S/C18H21N3O2S/c1-13-16(19-9-8-17(13)23-11-5-10-22-2)12-24-18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)
    2.1.3 InChI Key
    BSXAHDOWMOSVAP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)OCCCOC
    2.2 Other Identifiers
    2.2.1 UNII
    304S7E320P
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Rabeprazole-thioether

    2.3.2 Depositor-Supplied Synonyms

    1. 117977-21-6

    2. Rabeprazole Sulfide

    3. 2-[[[4-(3-methoxypropoxy)-3-methylpyridine-2-yl ]methyl]thio]-1h-benzimidazole

    4. Rabeprazole-thioether

    5. Rabeprazole Impurity E

    6. 2-[[[4-(3-methoxy Propoxy)-3-methyl Pyridine-2-yl ]methyl ] Thio]-1h-benzimidazole

    7. 2-(((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methyl)thio)-1h-benzo[d]imidazole

    8. Rabeprazole Related Compound E

    9. 2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfanyl]-1h-benzimidazole

    10. 2-[[4-(3-methoxypropoxy)-3-methylpyridine-2-yl]methylthio]-1h-benzimidazole

    11. Mfcd08063845

    12. 304s7e320p

    13. 2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methyl]thio]benzimidazole

    14. 2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]thio]-1h-benzimidazole

    15. 2-{[4-(3-methoxypropoxy)-3-methylpyridine-2-yl]methylthio}-1h-benzimidazole

    16. 1h-benzimidazole, 2-(((4-(3-methoxypropoxy)-3-methyl-2-pyridinyl)methyl)thio)-

    17. 2-(((4-(3-methoxypropoxy)-3-methyl-2-pyridinyl)methyl)thio)-1h-benzimidazole

    18. 2-[[[4-(3-methoxy Propoxy)-3-methyl Pyridine-2-yl]methyl ] Thio]-1h-benzimidazole

    19. 2-{[4(3-methoxypropoxy)-3-methyl Pyridine-2-yl]methylthio}-1h-benzimidazole

    20. 2-{[4-(3-methoxypropoxy)-3-methyl Pyridine-2-yl]methylthio}-1h-benzimidazole

    21. 2-[{4-(3-methoxypropoxy)-3-methylpyridin-2-yl}methylthio]-1h-benzimidazole

    22. Unii-304s7e320p

    23. 2-(((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methyl)sulfanyl)-1h-benzimidazole

    24. 2-((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methylthio)-1h-benzo[d]imidazole

    25. 2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfanyl)-1h-benzimidazole

    26. 2-[{4-(3-methoxypropoxy)-3-methylpyridine-2-yl}methylthio]-1h-benzimidazole

    27. 2-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylthio}-1h-benzimidazole

    28. Rabeprazole Impurity E [usp-mc]

    29. Rabeprazole Sulfide-[d3]

    30. 2-[[[4-(3-methoxypropoxy)-3-methylpyridine-2-yl]methyl]thio]-1h-benzimidazole

    31. Desmethylrabeprazole Thioether

    32. Chembl51538

    33. Schembl1306777

    34. Dtxsid20433250

    35. Bcp12237

    36. 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylthio]benzimidazole

    37. Zinc21992166

    38. 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfanyl]-1h-benzimidazole

    39. Akos015852518

    40. Cs-w003467

    41. Hy-w003467

    42. Ac-22626

    43. Ac-22627

    44. Ds-14347

    45. Rabeprazole Sulfide [usp Impurity]

    46. Sy030473

    47. Ft-0642883

    48. R0098

    49. S5885

    50. Rabeprazole Related Compound E [usp-rs]

    51. 977m216

    52. A803859

    53. Rabeprazole Sodium Impurity B [ep Impurity]

    54. W-200910

    55. Q27255911

    56. Rabeprazole Related Compound E [usp Impurity]

    57. 2-((4(3-methoxypropoxy)-3-methylpyridine-2-yl)methylthio)-1h-benzimidazole

    58. 2-{[4(3-methoxypropoxy)-3-methyl Pyridine-2-yl]methylthio}-1hbenzimidazole

    59. 2-{4-(3-methoxypropoxy)-3-methylpyridine-2-yl}methylthio-1h-benzimidazole

    60. 2-[[[3-methyl-4-(3-methoxypropoxy)-2-pyridinyl]methyl]thio]-1h-benzimidazol

    61. 2-[[[4-(3-methoxy Propoxy)-3-methyl Pyridine-2-yl]methyl] Thio] -1h-benzimidazole

    62. 2-[[[4-(3-methoxy-propoxy)-3-methyl-2-pyridinyl]methyl]thio]-1h-benzimidazole

    63. 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-methyl Thio]-1h-benzimidazole

    64. 2-[{4-(3-methoxypropoxy)-3-methylpyridine-2-yl}-methylthio]-1h-benzimidazole

    65. 2-[{4-(3-methoxypropoxy)-3-methylpyridine-2-yl}methylthio]-1h Benzimidazole

    66. 2-{[4-(3-methoxypropoxy)-3-methylpyridine-2-yl]-methythio}-1h-benzimidazole

    67. 2-{[4-(3-methoxypropoxy)-3-methylpyridine-2-yl]methylthio}-1h -benzimidazole

    68. 2-{[4-(3-methoxypropoxy)-3-methylpyridine-2-yl]methylthio}1h-benzo[d]imidazole

    69. 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfanyl]-1h-benzimidazole;2-[[[4-(3-methoxypropoxy)-3-methylpyridine-2-yl ]methyl]thio]-1h-benzimidazole

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 343.4 g/mol
    Molecular Formula C18H21N3O2S
    XLogP33.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count8
    Exact Mass343.13544809 g/mol
    Monoisotopic Mass343.13544809 g/mol
    Topological Polar Surface Area85.3 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity374
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    Rabeprazole (rabeprazole_thioether) has known human metabolites that include Desmethylrabeprazole-thioether and Rabeprazole.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560