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    CAS 72242-31-0

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    CAS 72242-31-0
    Also known as: 72242-31-0, Methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate, Schembl4870138, Dtxsid40598895, Methyl 2-(2-nitroanilino)-5-methylthiophene-3-carboxylate, Zinc22008740
    Molecular Formula
    C13H12N2O4S
    Molecular Weight
    292.31  g/mol
    InChI Key
    ATSANGLCFQGIMM-UHFFFAOYSA-N
    1 2D Structure

    CAS 72242-31-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate
    2.1.2 InChI
    InChI=1S/C13H12N2O4S/c1-8-7-9(13(16)19-2)12(20-8)14-10-5-3-4-6-11(10)15(17)18/h3-7,14H,1-2H3
    2.1.3 InChI Key
    ATSANGLCFQGIMM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=C(S1)NC2=CC=CC=C2[N+](=O)[O-])C(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 72242-31-0

    2. Methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate

    3. Schembl4870138

    4. Dtxsid40598895

    5. Methyl 2-(2-nitroanilino)-5-methylthiophene-3-carboxylate

    6. Zinc22008740

    7. Akos000282896

    8. Methyl 2-(2-nitroanilino)-5-methvlthiophene-3-carboxvlate

    9. Methyl5-methyl-2-((2-nitrophenyl)amino)thiophene-3-carboxylate

    10. 5-methyl-2-(2-nitro-phenylamino)-thiophene-3-carboxylic Acid Methyl Ester

    11. 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarboxylic Acid Methyl Ester

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 292.31 g/mol
    Molecular Formula C13H12N2O4S
    XLogP34.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass292.05177804 g/mol
    Monoisotopic Mass292.05177804 g/mol
    Topological Polar Surface Area112 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity374
    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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