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    Technical details about 308831-95-0, learn more about the structure, uses, toxicity, action, side effects and more

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    308831-95-0

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 308831-95-0, Ethyl 4-(bromomethyl)-2-[(2,6-difluorobenzyl)(ethoxycarbonyl)amino]-5-(4-nitrophenyl)thiophene-3-carboxylate, Ethyl 4-(bromomethyl)-2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-5-(4-nitrophenyl)thiophene-3-carboxylate, Schembl6641252, Mfcd31811621, Sy249993
    Molecular Formula
    C24H21BrF2N2O6S
    Molecular Weight
    583.4  g/mol
    InChI Key
    BZMCAJIMPLBMOU-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 4-(bromomethyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-(4-nitrophenyl)thiophene-3-carboxylate
    2.1.2 InChI
    InChI=1S/C24H21BrF2N2O6S/c1-3-34-23(30)20-16(12-25)21(14-8-10-15(11-9-14)29(32)33)36-22(20)28(24(31)35-4-2)13-17-18(26)6-5-7-19(17)27/h5-11H,3-4,12-13H2,1-2H3
    2.1.3 InChI Key
    BZMCAJIMPLBMOU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1=C(SC(=C1CBr)C2=CC=C(C=C2)[N+](=O)[O-])N(CC3=C(C=CC=C3F)F)C(=O)OCC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 308831-95-0

    2. Ethyl 4-(bromomethyl)-2-[(2,6-difluorobenzyl)(ethoxycarbonyl)amino]-5-(4-nitrophenyl)thiophene-3-carboxylate

    3. Ethyl 4-(bromomethyl)-2-((2,6-difluorobenzyl)(ethoxycarbonyl)amino)-5-(4-nitrophenyl)thiophene-3-carboxylate

    4. Schembl6641252

    5. Mfcd31811621

    6. Sy249993

    7. Ethyl=4-(bromomethyl)-2-[n-(2,6-difluorobenzyl)-n-(ethoxycarbonyl)amino]-5-(4-nitrophenyl)thiophene-3-carboxylate

    2.3 Create Date
    2007-12-04
    3 Chemical and Physical Properties
    Molecular Weight 583.4 g/mol
    Molecular Formula C24H21BrF2N2O6S
    XLogP36
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count10
    Exact Mass582.02718 g/mol
    Monoisotopic Mass582.02718 g/mol
    Topological Polar Surface Area130 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity759
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1