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    Tianeptine Oxalate

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Tianeptine oxalate (1:1), 8udr73x2cr, 2231739-18-5, Heptanoic acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, ethanedioate (1:1), Unii-8udr73x2cr, Schembl20338621
    Molecular Formula
    C23H27ClN2O8S
    Molecular Weight
    527.0  g/mol
    InChI Key
    NDSDDKJOEBKUJI-UHFFFAOYSA-N
    FDA UNII
    8UDR73X2CR
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid;oxalic acid
    2.1.2 InChI
    InChI=1S/C21H25ClN2O4S.C2H2O4/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28;3-1(4)2(5)6/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26);(H,3,4)(H,5,6)
    2.1.3 InChI Key
    NDSDDKJOEBKUJI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)O.C(=O)(C(=O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    8UDR73X2CR
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Tianeptine Oxalate (1:1)

    2. 8udr73x2cr

    3. 2231739-18-5

    4. Heptanoic Acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, Ethanedioate (1:1)

    5. Unii-8udr73x2cr

    6. Schembl20338621

    2.4 Create Date
    2018-12-15
    3 Chemical and Physical Properties
    Molecular Weight 527.0 g/mol
    Molecular Formula C23H27ClN2O8S
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count9
    Exact Mass526.1176647 g/mol
    Monoisotopic Mass526.1176647 g/mol
    Topological Polar Surface Area170 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity725
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2