CAS 3159-07-7

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1 Intermediates

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Chemistry

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Also known as: 10,11-dihydro-11-oxodibenzo[b,f][1,4]thiazepine, 3159-07-7, 5h-benzo[b][1,4]benzothiazepin-6-one, Dibenzo[b,f][1,4]thiazepine-11-[10h]one, Dibenzothiazepinone, Nsc653252

Molecular Formula

C₁₃H₉NOS

Molecular Weight

227.28 g/mol

InChI Key

RTERDTBXBYNZIS-UHFFFAOYSA-N

FDA UNII

FL6FG1E3WF

1 2D Structure

CAS 3159-07-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5H-benzo[b][1,4]benzothiazepin-6-one

2.1.2 InChI

InChI=1S/C13H9NOS/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)

2.1.3 InChI Key

RTERDTBXBYNZIS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(=O)NC3=CC=CC=C3S2

2.2 Other Identifiers

2.2.1 UNII

FL6FG1E3WF

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 10,11-dihydro-11-oxodibenzo[b,f][1,4]thiazepine

2. 3159-07-7

3. 5h-benzo[b][1,4]benzothiazepin-6-one

4. Dibenzo[b,f][1,4]thiazepine-11-[10h]one

5. Dibenzothiazepinone

6. Nsc653252

7. Fl6fg1e3wf

8. Gnf-pf-769

9. 10h-dibenzo[b,f][1,4]thiazepin-11-one

10. Mfcd00901197

11. Nsc-653252

12. Dibenzo(b,f)(1,4)thiazepin-11(10h)-one

13. Dibenzo[b,f][1,4]thiazepine-11(10-h)-one

14. Dibenzo[b,f][1,4]thiazepine-11-(10h)one

15. Dibenzo[b,f][1,4]thiazepinone

16. 10,11-dihydro-11-oxodibenz[b,f][1,4]thiazepine

17. Dibenzo(b,f)(1,4)thiazepine-11(10-h)-one

18. 10,11-dihydro-11-oxodibenz(b,f)(1,4)thiazepine

19. 10,11-dihydro-11-oxodibenzo(b,f)(1,4)thiazepine

20. Quetiapine Impurity G

21. Quetiapine Impurtiy G

22. Dibenzo[b,4]thiazepinone

23. Unii-fl6fg1e3wf

24. Dibenzothiazepinone [usp]

25. Schembl8988

26. Mls000698398

27. Quetiapine Related Compound G

28. Chembl598054

29. Zinc14023

30. Dtxsid10953553

31. Hms2666m13

32. {dibenzo[b,f][1,4]thiazepinone}

33. Bcp30999

34. Cs-m2280

35. Quetiapine Fumarate Impurity G [ep]

36. Quetiapine Related Compound G [usp]

37. Dibenzo[b,f][1,4]thiazepin-11-ol

38. Akos005216133

39. Ac-5341

40. Dibenzo-[b,f][1,4]thiazepin-11-one

41. Ds-0806

42. Fs-3018

43. Sb67310

44. Dibenzo-[b,f] [1,4]thiazepin-11-one

45. Dibenzothiazepinone [usp Impurity]

46. Smr000224931

47. Sy047017

48. 10h-dibenzo[b,f][1,4]thiazepine-11-one

49. Db-005658

50. Dibenz[b,f][1,4]thiazepin-11(10h)-one

51. Am20040155

52. D3693

53. Dibenzo[b,f][1,4]thiazepine-11(10-h)one

54. Ft-0600897

55. Di-benzo[b,f ][1,4]thiazepin-11(10h)-one

56. Dibenzo[b,f][1,4]thiazepin-11(10h)-one #

57. O10365

58. Quetiapine Related Compound G [usp-rs]

59. 5,6-dihydro-6-oxodibenzo(b,f)-1,4-thiazepine

60. Dibenzo [b-f] [1-4]thiazepine 11-[10h]one

61. 159d077

62. Ae-641/30103015

63. 10,11-dihydro-11-oxodibenz[b,f] [1,4]thiazepine

64. 10,11-dihydrodibenzo[b,f][1,4] Thiazepin-11-one

65. 10,11-dihydrodibenzo[b,f][1,4]thiazepin-11-one

66. Q-200955

67. Quetiapine Fumarate Impurity G [ep Impurity]

68. Quetiapine Related Compound G [usp Impurity]

69. 1-(2,3-dimethyl-1h-indol-6-yl)-n,n-dimethylmethanamine

70. Quetiapine Impurtiy G (dibenzo[b,f][1,4]thiazepine-11(10-h)-one)

71. 2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-10-one

72. 10,11-dihydro-11-oxodibenzo[b,f][1,4]thiazepine Pound>>dibenzo[b,f][1,4]thiazepin-11(10h)-one

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₉NOS
Molecular Weight	227.28 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	227.04048508 g/mol
Monoisotopic Mass	227.04048508 g/mol
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	281
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