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    CAS 136310-64-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 136310-64-0, Scopine di(2-thienyl)glycolate, Scopine di(2-thienyl) glycolate, Scopine di(2-thienylglycolate), [(1r,2r,4s,5s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate, (1r,2r,4s,5s,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2,2-di(2-thienyl)glycolate
    Molecular Formula
    C18H19NO4S2
    Molecular Weight
    377.5  g/mol
    InChI Key
    VPJFFOQGKSJBAY-UGTXJPTRSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
    2.1.2 InChI
    InChI=1S/C18H19NO4S2/c1-19-11-8-10(9-12(19)16-15(11)23-16)22-17(20)18(21,13-4-2-6-24-13)14-5-3-7-25-14/h2-7,10-12,15-16,21H,8-9H2,1H3/t10?,11-,12+,15-,16+
    2.1.3 InChI Key
    VPJFFOQGKSJBAY-UGTXJPTRSA-N
    2.1.4 Canonical SMILES
    CN1C2CC(CC1C3C2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O
    2.1.5 Isomeric SMILES
    CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 136310-64-0

    2. Scopine Di(2-thienyl)glycolate

    3. Scopine Di(2-thienyl) Glycolate

    4. Scopine Di(2-thienylglycolate)

    5. [(1r,2r,4s,5s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

    6. (1r,2r,4s,5s,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2,2-di(2-thienyl)glycolate

    7. (1r,2r,4s,5s,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-di(thiophen-2-yl)acetate

    8. (1r,2r,4s,5s,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate

    9. Scopinedi(2-thienyl)glycolate

    10. Schembl9889327

    11. Scopine Di-(2-thienyl)glycolate

    12. Dtxsid601110074

    13. Act04779

    14. Mfcd09038796

    15. Akos015920475

    16. Zinc100012208

    17. Zinc245190593

    18. Ds-13309

    19. Cs-0187628

    20. Not Available;scopine Di(2-thienyl)glycolate

    21. 310s640

    22. A849914

    23. (1alpha,2beta,4beta,5alpha,7beta)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl Alpha-hydroxy-alpha-2-thienyl-2-thiopheneacetate

    24. 2-thiopheneacetic Acid, Alpha-hydroxy-alpha-2-thienyl-, (1alpha,2beta,4beta,5alpha,7beta)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl Ester

    25. Rel-(1r,2r,4s,5s,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-di(thiophen-2-yl)acetate

    2.3 Create Date
    2009-05-28
    3 Chemical and Physical Properties
    Molecular Weight 377.5 g/mol
    Molecular Formula C18H19NO4S2
    XLogP32.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count5
    Exact Mass377.07555043 g/mol
    Monoisotopic Mass377.07555043 g/mol
    Topological Polar Surface Area119 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity527
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1