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    CAS 84541-36-6

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 84541-36-6, Chembl555102, 6-methoxy-2-(4-methoxy phenyl)-benzo[b]thien-3-yl][4-[2-(1-[piperidinyl)ethoxy]phenyl]methanone hydrochloride, [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochloride, 6-methoxy-2-(4-methoxyphenyl)-3-(4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene hydrochloride, 6-methoxy-2-(4-methoxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene hydrochloride
    Molecular Formula
    C30H32ClNO4S
    Molecular Weight
    538.1  g/mol
    InChI Key
    MPPNHHUKVJDWQV-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;hydrochloride
    2.1.2 InChI
    InChI=1S/C30H31NO4S.ClH/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;1H
    2.1.3 InChI Key
    MPPNHHUKVJDWQV-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.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 84541-36-6

    2. Chembl555102

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

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

    5. 6-methoxy-2-(4-methoxyphenyl)-3-(4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene Hydrochloride

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

    7. Bdbm50471368

    8. Akos007930184

    9. Hy-135580a

    10. Cs-0113547

    11. 6-methoxy -2-(4-methoxyphenyl)-3-[4-(2-piperidinylethoxy)benzoyl]benzo[b]thiophene Hydrochloride

    12. 6-methoxy-2-(4-methoxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]-benzo[b]thiophene Hydrochloride

    13. 6-methoxy-2-(4-methoxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, Hydrochloride

    14. 6-methoxy-2-(4-methoxyphenyl)-3-[4-(2-piperidinylethoxy)benzoyl]-benzo[b]thiophene Hydrochloride

    2.3 Create Date
    2010-05-07
    3 Chemical and Physical Properties
    Molecular Weight 538.1 g/mol
    Molecular Formula C30H32ClNO4S
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count9
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area76.2
    Heavy Atom Count37
    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 Count2