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    CAS 132335-47-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 132335-47-8, N-methyl duloxetine oxalate, S-(+)-n,n-dimethyl-3-(1-naphthoxy)-3-(2-thienyl)-1-propylamine oxalate, (3s)-n,n-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid, S-(+)-n,n-dimethyl-3-(1-naphthoxy)-3-(2-thienyl)-propylamine oxalate, (s)-n,n-dimethyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amineoxalate
    Molecular Formula
    C21H23NO5S
    Molecular Weight
    401.5  g/mol
    InChI Key
    GYUDMXKAVMKVPS-FERBBOLQSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid
    2.1.2 InChI
    InChI=1S/C19H21NOS.C2H2O4/c1-20(2)13-12-18(19-11-6-14-22-19)21-17-10-5-8-15-7-3-4-9-16(15)17;3-1(4)2(5)6/h3-11,14,18H,12-13H2,1-2H3;(H,3,4)(H,5,6)/t18-;/m0./s1
    2.1.3 InChI Key
    GYUDMXKAVMKVPS-FERBBOLQSA-N
    2.1.4 Canonical SMILES
    CN(C)CCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.C(=O)(C(=O)O)O
    2.1.5 Isomeric SMILES
    CN(C)CC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.C(=O)(C(=O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 132335-47-8

    2. N-methyl Duloxetine Oxalate

    3. S-(+)-n,n-dimethyl-3-(1-naphthoxy)-3-(2-thienyl)-1-propylamine Oxalate

    4. (3s)-n,n-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic Acid

    5. S-(+)-n,n-dimethyl-3-(1-naphthoxy)-3-(2-thienyl)-propylamine Oxalate

    6. (s)-n,n-dimethyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amineoxalate

    7. (3s)-n,n-dimethyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine Oxalate (n-methylduloxetine Oxalate)

    8. 116817-12-0

    9. Schembl1535363

    10. Dtxsid20474380

    11. Mfcd08458302

    12. Akos015895978

    13. O35d478

    14. (3s)-n,n-dimethyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine Ethanedioate

    15. Ac-31110

    16. Ds-17898

    17. Cs-0151301

    18. J-006164

    19. (s)-n,n-dimethyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine Oxalate

    20. (s)-n,n-dimethyl-3-(1-naphthyloxy)-3-(2-thienyl)propanamine Oxalate

    21. (3s)-n,n-dimethyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine Oxalate

    22. (s)-(+)-n,n-dimethyl-3-(1-naphthalenyloxy)-3-(2-thinyl)propanamine Oxalate

    23. 2-thiophenepropanamine, N,n-dimethyl-gamma-(1-naphthalenyloxy)-, Ethanedioate (1:1), (gammas)-

    24. Oxalic Acid--(3s)-n,n-dimethyl-3-[(naphthalen-1-yl)oxy]-3-(thiophen-2-yl)propan-1-amine (1/1)

    2.3 Create Date
    2006-11-06
    3 Chemical and Physical Properties
    Molecular Weight 401.5 g/mol
    Molecular Formula C21H23NO5S
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass401.12969401 g/mol
    Monoisotopic Mass401.12969401 g/mol
    Topological Polar Surface Area115 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity407
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2