CAS 138564-59-7

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5 End Use APIs
14 Related Intermediates

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Chemistry

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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

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 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 Formula	C₁₂H₉N₃O₂S
Molecular Weight	259.29 g/mol
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	259.04154771 g/mol
Monoisotopic Mass	259.04154771 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	362
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1