4CH-016631

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Also known as: 34761-09-6, Ethyl 3-amino-1-benzothiophene-2-carboxylate, Ethyl 3-aminobenzothiophene-2-carboxylate, 3-amino-benzo[b]thiophene-2-carboxylic acid ethyl ester, 3-aminobenzo[b]thiophene-2-carboxylic acid ethyl ester, Mfcd00661903

Molecular Formula

C₁₁H₁₁NO₂S

Molecular Weight

221.28 g/mol

InChI Key

XZSFZYVMRZLUOJ-UHFFFAOYSA-N

1 2D Structure

CAS 34761-09-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 3-amino-1-benzothiophene-2-carboxylate

2.1.2 InChI

InChI=1S/C11H11NO2S/c1-2-14-11(13)10-9(12)7-5-3-4-6-8(7)15-10/h3-6H,2,12H2,1H3

2.1.3 InChI Key

XZSFZYVMRZLUOJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=C(C2=CC=CC=C2S1)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 34761-09-6

2. Ethyl 3-amino-1-benzothiophene-2-carboxylate

3. Ethyl 3-aminobenzothiophene-2-carboxylate

4. 3-amino-benzo[b]thiophene-2-carboxylic Acid Ethyl Ester

5. 3-aminobenzo[b]thiophene-2-carboxylic Acid Ethyl Ester

6. Mfcd00661903

7. Benzo[b]thiophene-2-carboxylic Acid, 3-amino-, Ethyl Ester

8. Maybridge1_003360

9. Schembl7215848

10. Chembl3219016

11. Hms551a16

12. Dtxsid60352658

13. Zinc145157

14. Albb-021576

15. 3-amino-2-carboethoxy-benzothiophene

16. Bbl006365

17. Ccg-46019

18. Stk350918

19. Akos000281331

20. Bs-4299

21. Ds-3095

22. Db-108805

23. Ethyl3-aminobenzo[b]thiophene-2-carboxylate

24. En300-53562

25. O11771

26. 761a096

27. A874869

28. Sr-01000635748-1

29. F1606-0080

30. Z810541814

2.3 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₁NO₂S
Molecular Weight	221.28 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	221.05104977 g/mol
Monoisotopic Mass	221.05104977 g/mol
Topological Polar Surface Area	80.6 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	247
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

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