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    Chemistry

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    Also known as: 174072-89-0, Ethyl 2-amino-4-methyl-5-(4-nitro-phenyl)-thiophene-3-carboxylate, Mfcd04115279, 3-thiophenecarboxylic acid, 2-amino-4-methyl-5-(4-nitrophenyl)-, ethyl ester, 2-amino-4-methyl-5-(4-nitro-phenyl)-thiophene-3-carboxylic acid ethyl ester, Schembl4249297
    Molecular Formula
    C14H14N2O4S
    Molecular Weight
    306.34  g/mol
    InChI Key
    CXRJNUVDWUINBY-UHFFFAOYSA-N
    CAS 174072-89-0
    1 2D Structure

    CAS 174072-89-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
    2.1.2 InChI
    InChI=1S/C14H14N2O4S/c1-3-20-14(17)11-8(2)12(21-13(11)15)9-4-6-10(7-5-9)16(18)19/h4-7H,3,15H2,1-2H3
    2.1.3 InChI Key
    CXRJNUVDWUINBY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1=C(SC(=C1C)C2=CC=C(C=C2)[N+](=O)[O-])N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 174072-89-0

    2. Ethyl 2-amino-4-methyl-5-(4-nitro-phenyl)-thiophene-3-carboxylate

    3. Mfcd04115279

    4. 3-thiophenecarboxylic Acid, 2-amino-4-methyl-5-(4-nitrophenyl)-, Ethyl Ester

    5. 2-amino-4-methyl-5-(4-nitro-phenyl)-thiophene-3-carboxylic Acid Ethyl Ester

    6. Schembl4249297

    7. Dtxsid50573890

    8. Amy27917

    9. Zinc2527454

    10. 3-thiophenecarboxylic Acid, 2-amino-4-methyl-5-(4-nitrophenyl)-, Ethylester

    11. Akos017343795

    12. Ab19854

    13. As-73347

    14. Sy068370

    15. Db-064935

    16. Cs-0099673

    17. Ft-0709507

    18. A811606

    2.3 Create Date
    2007-02-10
    3 Chemical and Physical Properties
    Molecular Weight 306.34 g/mol
    Molecular Formula C14H14N2O4S
    XLogP33.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass306.06742811 g/mol
    Monoisotopic Mass306.06742811 g/mol
    Topological Polar Surface Area126 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity393
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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