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    CAS 3159-07-7
    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 Weight 227.28 g/mol
    Molecular Formula C13H9NOS
    XLogP32.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass227.04048508 g/mol
    Monoisotopic Mass227.04048508 g/mol
    Topological Polar Surface Area54.4 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity281
    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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