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    CAS 84541-38-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 84541-38-8, [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone, Methanone,[6-methoxy-2-(4-methoxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-, Schembl1665661, Chembl1195663, Dtxsid00444581
    Molecular Formula
    C30H31NO4S
    Molecular Weight
    501.6  g/mol
    InChI Key
    MSRYQTKAUSVEDP-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
    2.1.2 InChI
    InChI=1S/C30H31NO4S/c1-33-23-10-8-22(9-11-23)30-28(26-15-14-25(34-2)20-27(26)36-30)29(32)21-6-12-24(13-7-21)35-19-18-31-16-4-3-5-17-31/h6-15,20H,3-5,16-19H2,1-2H3
    2.1.3 InChI Key
    MSRYQTKAUSVEDP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=CC=C(C=C1)C2=C(C3=C(S2)C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)OCCN5CCCCC5
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 84541-38-8

    2. [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

    3. Methanone,[6-methoxy-2-(4-methoxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-

    4. Schembl1665661

    5. Chembl1195663

    6. Dtxsid00444581

    7. Zinc13834282

    8. Akos030255850

    9. [6-methoxy-2-(4-methoxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone

    10. 6-methoxy-2-(4-methoxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-methanone

    11. Hy-135580

    12. Cs-0113546

    13. Ft-0674307

    14. Ft-0674308

    15. 2-(4-methoxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]-6-methoxybenzo[b]thiophene

    16. 6-methoxy-2-(4-methoxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene

    17. 6-methoxy-2-(4-methoxyphenyl)-3-[4-(2-piperidinylethoxy)benzoyl]benzo[b]thiophene

    18. (4-(2-(piperidin-1-yl)ethoxy)phenyl)(6-methoxy-2-(4-methoxyphenyl)benzo[b]thiophen-3-yl)methanone

    19. [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]{4-[2-(piperidin-1-yl)ethoxy]phenyl}methanone

    20. [6-methoxy-2-(4-methoxyphenyl)-benzo-[b]-thien-3-yl] [4-[2-(1-piperidinyl)ethoxy]phenyl] Methanone

    21. [6-methoxy-2-(4-methoxyphenyl)benzo[b]thien-3-yl]-[4-[2-(1-piperidinyl)ethoxy]phenyl] Methanone

    22. 6-methoxy-2-(4-methoxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-methanone; [6-methoxy-2-(4-methoxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 501.6 g/mol
    Molecular Formula C30H31NO4S
    XLogP36.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count9
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area76.2
    Heavy Atom Count36
    Formal Charge0
    Complexity684
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1