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Arotinolol Hydrochloride

Arotinolol Hydrochloride

Synopsis, Chemistry

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Also known as: 68377-91-3, Arotinolol hcl, Arotinolol hydrochloride [jan], Arotinolol (hydrochloride), 9doi1ht306, 2-thiophenecarboxamide, 5-(2-((3-((1,1-dimethylethyl)amino)-2-hydroxypropyl)thio)-4-thiazolyl)-, monohydrochloride, (+-)-

Molecular Formula

C₁₅H₂₂ClN₃O₂S₃

Molecular Weight

408.0 g/mol

InChI Key

XXDAXBZYUXLDRD-UHFFFAOYSA-N

FDA UNII

9DOI1HT306

1 2D Structure

Arotinolol Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide;hydrochloride

2.1.2 InChI

InChI=1S/C15H21N3O2S3.ClH/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20;/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20);1H

2.1.3 InChI Key

XXDAXBZYUXLDRD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)NCC(CSC1=NC(=CS1)C2=CC=C(S2)C(=O)N)O.Cl

2.2 Other Identifiers

2.2.1 UNII

9DOI1HT306

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(3'-tert-butylamino-2'-hydroxypropylthio)-4-(5'-carbamoyl-2'-thienyl)thiazole Hydrochloride

2. Arotinolol

3. Arotinolol, (+-)-isomer

4. S 596

5. S-596

2.3.2 Depositor-Supplied Synonyms

1. 68377-91-3

2. Arotinolol Hcl

3. Arotinolol Hydrochloride [jan]

4. Arotinolol (hydrochloride)

5. 9doi1ht306

6. 2-thiophenecarboxamide, 5-(2-((3-((1,1-dimethylethyl)amino)-2-hydroxypropyl)thio)-4-thiazolyl)-, Monohydrochloride, (+-)-

7. 68377-91-3 (hcl)

8. 5-[2-[[3-(tert-butylamino)-2-hydroxypropyl]thio]thiazol-4-yl]thiophene-2-carboxamide Hydrochloride

9. 5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide;hydrochloride

10. S 596

11. Unii-9doi1ht306

12. Almarl (tn)

13. Arotinololhydrochloride

14. Ncgc00181107-01

15. S-596

16. (+-)-2-(3'-tert-butylamino-2'-hydroxypropylthio)-4-(5'-carbamoyl-2'-thienyl)thiazole Hcl

17. Dsstox_cid_26849

18. Dsstox_rid_81958

19. Dsstox_gsid_46849

20. Schembl348620

21. Arotinolol Hydrochloride,(s)-

22. Chembl3185966

23. Dtxsid1046849

24. Arotinolol Hydrochloride (jp17)

25. Chebi:31239

26. Bcp06721

27. Bcp28628

28. Tox21_112721

29. Arotinolol Hydrochloride [mi]

30. Mfcd00941421

31. Arotinolol Hydrochloride [mart.]

32. Arotinolol Hydrochloride [who-dd]

33. As-76884

34. Arotinolol Hcl;(s)-arotinolol Hydrochloride

35. Cas-68377-91-3

36. Db-055145

37. Ft-0602864

38. D01830

39. F20661

40. 377a913

41. Q27272409

42. (+/-)-2-(3'-tert-butylamino-2'-hydroxypropylthio)-4-(5'-carbamoyl-2'-thienyl)thiazole Hcl

43. 2-thiophenecarboxamide, 5-(2-((3-((1,1-dimethylethyl)amino)-2-hydroxypropyl)thio)-4-thiazolyl)-, Monohydrochloride, (+/-)-

44. 5-(2-(3-(tert-butylamino)-2-hydroxypropylthio)thiazol-4-yl)thiophene-2-carboxamide Hydrochloride

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₂ClN₃O₂S₃
Molecular Weight	408.0 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	407.0562682 g/mol
Monoisotopic Mass	407.0562682 g/mol
Topological Polar Surface Area	170 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	406
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Adrenergic beta-Antagonists

Drugs that bind to but do not activate beta-adrenergic receptors thereby blocking the actions of beta-adrenergic agonists. Adrenergic beta-antagonists are used for treatment of hypertension, cardiac arrhythmias, angina pectoris, glaucoma, migraine headaches, and anxiety. (See all compounds classified as Adrenergic beta-Antagonists.)

Adrenergic alpha-Antagonists

Drugs that bind to but do not activate alpha-adrenergic receptors thereby blocking the actions of endogenous or exogenous adrenergic agonists. Adrenergic alpha-antagonists are used in the treatment of hypertension, vasospasm, peripheral vascular disease, shock, and pheochromocytoma. (See all compounds classified as Adrenergic alpha-Antagonists.)