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    Technical details about CAS 1589503-95-6, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 1589503-95-6

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 1589503-95-6, Schembl16964300, Bs-47698, F71487, 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid, 2-[n-(2,6-difluorobenzyl)-n-(ethoxycarbonyl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid
    Molecular Formula
    C24H23F2N3O6S
    Molecular Weight
    519.5  g/mol
    InChI Key
    WIZSPFRNLVKEOT-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid
    2.1.2 InChI
    InChI=1S/C24H23F2N3O6S/c1-4-35-24(32)28(13-16-18(25)6-5-7-19(16)26)22-20(23(30)31)17(12-27(2)3)21(36-22)14-8-10-15(11-9-14)29(33)34/h5-11H,4,12-13H2,1-3H3,(H,30,31)
    2.1.3 InChI Key
    WIZSPFRNLVKEOT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)N(CC1=C(C=CC=C1F)F)C2=C(C(=C(S2)C3=CC=C(C=C3)[N+](=O)[O-])CN(C)C)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1589503-95-6

    2. Schembl16964300

    3. Bs-47698

    4. F71487

    5. 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic Acid

    6. 2-[n-(2,6-difluorobenzyl)-n-(ethoxycarbonyl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic Acid

    2.3 Create Date
    2015-12-18
    3 Chemical and Physical Properties
    Molecular Weight 519.5 g/mol
    Molecular Formula C24H23F2N3O6S
    XLogP32.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count9
    Exact Mass519.12756296 g/mol
    Monoisotopic Mass519.12756296 g/mol
    Topological Polar Surface Area144 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity769
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1