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CAS 138564-59-7
PharmaCompass
  • Chemistry
CAS 138564-59-7
Also known as: 138564-59-7, 5-methyl-2-((2-nitrophenyl)amino)thiophene-3-carbonitrile, 2-(2-nitroanilino)-5-methylthiophene-3-carbonitrile, 5-methyl-2-[(2-nitrophenyl)amino]thiophene-3-carbonitrile, 5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile, 2-(2-nitrophenylamine)-3-cyano-5-methylthiofuran
Molecular Formula
C12H9N3O2S
Molecular Weight
259.283  g/mol
InChI Key
NPXUFPFFHANGDL-UHFFFAOYSA-N
FDA UNII
J7X181M78Y

1 2D Structure

CAS 138564-59-7

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 Depositor-Supplied Synonyms

1. 138564-59-7

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

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

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

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

6. 2-(2-nitrophenylamine)-3-cyano-5-methylthiofuran

7. Ar-438/43237645

8. Nsc700023

9. 2-(2-nitroanilino)-5-methyl-thiophene-3-carbonitrile

10. 5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile

11. 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile

12. 3-thiophenecarbonitrile, 5-methyl-2-[(2-nitrophenyl)amino]-

13. Ak-58891

14. 5-methyl-2-(2-nitroanilino)-3-thiophenecarbonitrile

15. Mnpatcn

16. 5-methyl-2-(2-nitrophenylamino)thiophene-3-carbonitrile

17. 3-thiophenecarbonitrile,5-methyl-2-[(2-nitrophenyl)amino]-

18. 2-(2-nitroanilino)-5-methyl-3-thiophenecarbonitrile

19. 2-{2-nitroanilino}-5-methyl-3-thiophenecarbonitrile

20. 3-thiophenecarbonitrile, 5-methyl-2-((2-nitrophenyl)amino)-

21. Unii-j7x181m78y

22. Olanzapine Impurity A

23. Ac1l9afc

24. Acmc-209v5o

25. Mls006010893

26. Schembl725098

27. Olanzapine Impurity A (ep),

28. Ac1q214p

29. Thi102

30. Chembl1990114

31. Ctk4c1300

32. 5-methyl-?2-(2-nit?roanilino)-3-?thiophene?carbonitr?ile

33. Dtxsid40160713

34. Molport-003-803-998

35. Npxufpffhangdl-uhfffaoysa-n

36. J7x181m78y

37. Ks-00000gt0

38. Zinc4101102

39. Zx-at015679

40. Anw-44650

41. Mfcd06408054

42. Sbb102177

43. Akos015899901

44. Ac-1687

45. Api0025200

46. Nsc-700023

47. Or61176

48. Qc-6128

49. Tra0059653

50. Aj-48060

51. An-14678

52. As-11429

53. Bc200234

54. Cc-14913

55. He003875

56. Nci60_035882

57. Smr002530034

58. Ab0009926

59. Ax8014451

60. Db-042432

61. Kb-162489

62. Tc-133395

63. Ft-0643289

64. M2138

65. St24029519

66. 5-methyl-2-[ Amino]thiophene-3-carbonitrile

67. 564c597

68. A807401

69. C-16163

70. 2-(2`-nitrophenylamine)-3-cyano-5-methylthiofuran

71. I14-11338

72. 2-(2-nitroanilino)-5-methyl Thiophene-3-carbonitrile

73. 2-(2-(hydroxy(oxido)amino)anilino)-5-methyl-3-thiophenecarbonitrile

74. Roy

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 259.283 g/mol
Molecular Formula C12H9N3O2S
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass259.042 g/mol
Monoisotopic Mass259.042 g/mol
Topological Polar Surface Area110 A^2
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
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