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    CAS 63676-22-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 63676-22-2, Raloxifene core, 2-(4-hydroxyphenyl)benzo[b]thiophene-6-ol, Estrogen receptor modulator 1, 2-(4-hydroxyphenyl)-1-benzothiophen-6-ol, 2-(4-hydroxyphenyl)-benzo[b]thiophene-6-ol
    Molecular Formula
    C14H10O2S
    Molecular Weight
    242.29  g/mol
    InChI Key
    MDGWZLQPNOETLH-UHFFFAOYSA-N
    FDA UNII
    8ZK5PJ1CM3
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
    2.1.2 InChI
    InChI=1S/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H
    2.1.3 InChI Key
    MDGWZLQPNOETLH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C2=CC3=C(S2)C=C(C=C3)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    8ZK5PJ1CM3
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 63676-22-2

    2. Raloxifene Core

    3. 2-(4-hydroxyphenyl)benzo[b]thiophene-6-ol

    4. Estrogen Receptor Modulator 1

    5. 2-(4-hydroxyphenyl)-1-benzothiophen-6-ol

    6. 2-(4-hydroxyphenyl)-benzo[b]thiophene-6-ol

    7. 2-(4-hydroxyphenyl)-1-benzothiophene-6-ol

    8. 8zk5pj1cm3

    9. Chembl431698

    10. 2-(4-hydroxyphenyl)benzo(b)thiophene-6-ol

    11. Benzo[b]thiophene-6-ol, 2-(4-hydroxyphenyl)-

    12. 6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophene

    13. 6-hydroxy-2-(4-hydroxyphenyl)-benzo[b]thiophene

    14. 6-hydroxy-2-(4-hydroxyphenyl)-benzo(b)thiophene

    15. Raloxifene Impurity 2

    16. Benzthiophene Compound, 3

    17. Unii-8zk5pj1cm3

    18. Ec 691-840-2

    19. Ztw

    20. Schembl2567321

    21. Bdbm20628

    22. Dtxsid70332204

    23. Zinc3581478

    24. Mfcd16619490

    25. Akos016003276

    26. Ac-8398

    27. Db08773

    28. As-64856

    29. Db-027464

    30. Hy-110201

    31. 2-(4-hydroxyphenyl)-6-hydroxybenzothiophene

    32. Cs-0033065

    33. Ft-0709145

    34. H1628

    35. F16052

    36. 2-(4-hydroxyphenyl)-6-hydroxybenzo[b]thiophene

    37. Q27097953

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 242.29 g/mol
    Molecular Formula C14H10O2S
    XLogP33.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass242.04015073 g/mol
    Monoisotopic Mass242.04015073 g/mol
    Topological Polar Surface Area68.7 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity263
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1