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    CAS 138564-59-7

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 138564-59-7, 5-methyl-2-((2-nitrophenyl)amino)thiophene-3-carbonitrile, 3-cyano-5-methyl-2-(2-nitroanilino)thiophene, 5-methyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile, 2-(2-nitroanilino)-5-methylthiophene-3-carbonitrile, 5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile
    Molecular Formula
    C12H9N3O2S
    Molecular Weight
    259.29  g/mol
    InChI Key
    NPXUFPFFHANGDL-UHFFFAOYSA-N
    FDA UNII
    J7X181M78Y
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile
    2.1.2 InChI
    InChI=1S/C12H9N3O2S/c1-8-6-9(7-13)12(18-8)14-10-4-2-3-5-11(10)15(16)17/h2-6,14H,1H3
    2.1.3 InChI Key
    NPXUFPFFHANGDL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=C(S1)NC2=CC=CC=C2[N+](=O)[O-])C#N
    2.2 Other Identifiers
    2.2.1 UNII
    J7X181M78Y
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile

    2. Mnpatcn

    3. Roy Thiophenecarbonitrile

    2.3.2 Depositor-Supplied Synonyms

    1. 138564-59-7

    2. 5-methyl-2-((2-nitrophenyl)amino)thiophene-3-carbonitrile

    3. 3-cyano-5-methyl-2-(2-nitroanilino)thiophene

    4. 5-methyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile

    5. 2-(2-nitroanilino)-5-methylthiophene-3-carbonitrile

    6. 5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile

    7. 5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile

    8. Olanzapine Related Compound A

    9. 3-thiophenecarbonitrile, 5-methyl-2-[(2-nitrophenyl)amino]-

    10. J7x181m78y

    11. Mfcd06408054

    12. Nsc700023

    13. Mnpatcn

    14. 3-thiophenecarbonitrile, 5-methyl-2-((2-nitrophenyl)amino)-

    15. Roy

    16. 2-(2-nitroanilino)-5-methyl-3-thiophenecarbonitrile

    17. 2-{2-nitroanilino}-5-methyl-3-thiophenecarbonitrile

    18. Unii-j7x181m78y

    19. 2-(2-nitroanilino)-5-methyl-thiophene-3-carbonitrile

    20. 5-methyl-2-(2-nitrophenylamino)thiophene-3-carbonitrile

    21. Ec 421-300-1

    22. Mls006010893

    23. Schembl725098

    24. Amy284

    25. 5-methyl-2-(2-nitrophenylamino)-3-thiophenecarbonitrile

    26. Chembl1990114

    27. Dtxsid40160713

    28. Bcp16531

    29. Zinc4101102

    30. Akos015899901

    31. Ac-1687

    32. Cs-w010154

    33. Nsc-700023

    34. As-11429

    35. Nci60_035882

    36. Smr002530034

    37. Sy007799

    38. Db-042432

    39. Olanzapine Impurity A [ep Impurity]

    40. Ft-0643289

    41. M2138

    42. F16691

    43. Olanzapine Related Compound A [usp-rs]

    44. 564c597

    45. A807401

    46. Ar-438/43237645

    47. Olanzapine Related Compound A [usp Impurity]

    48. 5-methyl-2-(2-nitroanilino)-3-thiophenecarbonitrile

    49. Q27281324

    50. B0067-185262

    51. 2-(2-nitroanilino)-5-methyl Thiophene-3-carbonitrile

    52. 2-(2-(hydroxy(oxido)amino)anilino)-5-methyl-3-thiophenecarbonitrile

    53. 5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile;5-methyl-2-((2-nitrophenyl)amino)thiophene-3-carbonitrile

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 259.29 g/mol
    Molecular Formula C12H9N3O2S
    XLogP34
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass259.04154771 g/mol
    Monoisotopic Mass259.04154771 g/mol
    Topological Polar Surface Area110 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity362
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1