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    CAS-22720-75-8

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 22720-75-8, 2-acetylbenzo[b]thiophene, 1-(benzo[b]thiophen-2-yl)ethanone, 1-benzo[b]thiophen-2-yl-ethanone, 1-(1-benzothiophen-2-yl)ethanone, Ethanone, 1-benzo[b]thienyl-
    Molecular Formula
    C10H8OS
    Molecular Weight
    176.24  g/mol
    InChI Key
    SGSGCQGCVKWRNM-UHFFFAOYSA-N
    FDA UNII
    ZC5EPE32DF
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(1-benzothiophen-2-yl)ethanone
    2.1.2 InChI
    InChI=1S/C10H8OS/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3
    2.1.3 InChI Key
    SGSGCQGCVKWRNM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)C1=CC2=CC=CC=C2S1
    2.2 Other Identifiers
    2.2.1 UNII
    ZC5EPE32DF
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-abt Cpd

    2.3.2 Depositor-Supplied Synonyms

    1. 22720-75-8

    2. 2-acetylbenzo[b]thiophene

    3. 1-(benzo[b]thiophen-2-yl)ethanone

    4. 1-benzo[b]thiophen-2-yl-ethanone

    5. 1-(1-benzothiophen-2-yl)ethanone

    6. Ethanone, 1-benzo[b]thienyl-

    7. Ethanone, 1-benzo(b)thien-2-yl-

    8. Zc5epe32df

    9. 1-(1-benzothiophen-2-yl)ethan-1-one

    10. Mfcd00090217

    11. 2-acetylbenzo(b)thiophene

    12. 1-benzo-[b]thien-2-ylethanone

    13. 1-(benzo[b]thiophen-2-yl)ethan-1-one

    14. 1-(benzo[b]thiophen-2-yl]ethan-1-one

    15. Zileuton Related Compound C

    16. 1-benzo(b)thien-2-ylethan-1-one

    17. Einecs 245-177-7

    18. 2-acetylbenzothiophen

    19. Unii-zc5epe32df

    20. 2-acetyl Benzo[b]thiophene

    21. Dsstox_cid_31481

    22. Dsstox_rid_97366

    23. Dsstox_gsid_57692

    24. 2-acetylbenzothiophene, 97%

    25. Schembl407602

    26. Chembl541695

    27. Dtxsid3057692

    28. Sgsgcqgcvkwrnm-uhfffaoysa-

    29. Act04879

    30. Amy23205

    31. Cs-d0712

    32. Zinc2172307

    33. Tox21_113819

    34. 1-(benzo[b]thiophen-2-yl)-ethanone

    35. Akos000280479

    36. Fs-2177

    37. Ncgc00253698-01

    38. Ac-24592

    39. Sy001822

    40. Cas-22720-75-8

    41. Db-012661

    42. A4849

    43. Ft-0610970

    44. Zileuton Related Compound C [usp-rs]

    45. 720a758

    46. Sr-01000944859

    47. Sr-01000944859-1

    48. W-107460

    49. F1905-7187

    50. Zileuton Related Compound C, United States Pharmacopeia (usp) Reference Standard

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 176.24 g/mol
    Molecular Formula C10H8OS
    XLogP33
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass176.02958605 g/mol
    Monoisotopic Mass176.02958605 g/mol
    Topological Polar Surface Area45.3 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity190
    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

    2-acetylbenzothiophene has known human metabolites that include 1-(1-oxo-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophen-2-yl)ethanol.

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