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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 141109-19-5, Dl9ffg0v0c, D-(+)-methyl-alpha-(2-thienylethamino)(2-chlorophenyl)acetate hydrochloride, Methyl (2s)-2-(2-chlorophenyl)-2-(2-thiophen-2-ylethylamino)acetate;hydrochloride, (+)-methyl-(2-chlorophenyl)-(2-thiophen-2yl-ethylamino) acetate hydrochloride, (s)-n-[2-(2-thienyl)ethyl]-2-chlorophenyl glycine methyl ester hcl

Molecular Formula

C₁₅H₁₇Cl₂NO₂S

Molecular Weight

346.3 g/mol

InChI Key

ZXANKCFSGFEBQW-UQKRIMTDSA-N

FDA UNII

DL9FFG0V0C

1 2D Structure

Methyl-2-Chlorophenyl-2-Thiophen-2Yl-Ethyla

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2S)-2-(2-chlorophenyl)-2-(2-thiophen-2-ylethylamino)acetate;hydrochloride

2.1.2 InChI

InChI=1S/C15H16ClNO2S.ClH/c1-19-15(18)14(12-6-2-3-7-13(12)16)17-9-8-11-5-4-10-20-11;/h2-7,10,14,17H,8-9H2,1H3;1H/t14-;/m0./s1

2.1.3 InChI Key

ZXANKCFSGFEBQW-UQKRIMTDSA-N

2.1.4 Canonical SMILES

COC(=O)C(C1=CC=CC=C1Cl)NCCC2=CC=CS2.Cl

2.1.5 Isomeric SMILES

COC(=O)[C@H](C1=CC=CC=C1Cl)NCCC2=CC=CS2.Cl

2.2 Other Identifiers

2.2.1 UNII

DL9FFG0V0C

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 141109-19-5

2. Dl9ffg0v0c

3. D-(+)-methyl-alpha-(2-thienylethamino)(2-chlorophenyl)acetate Hydrochloride

4. Methyl (2s)-2-(2-chlorophenyl)-2-(2-thiophen-2-ylethylamino)acetate;hydrochloride

5. (+)-methyl-(2-chlorophenyl)-(2-thiophen-2yl-ethylamino) Acetate Hydrochloride

6. (s)-n-[2-(2-thienyl)ethyl]-2-chlorophenyl Glycine Methyl Ester Hcl

7. Unii-dl9ffg0v0c

8. Schembl1808015

9. (s)-n-(2-(2-thienyl)ethyl)-2-chlorophenyl Glycine Methyl Ester Hcl

10. Mfcd08458449

11. S(+)-n-(2-(2-thienyl)ethyl)-2-chlorophenyl Glycine Methyl Ester Hcl

12. Akos015918445

13. Cs-w009823

14. 109s208

15. Q-101329

16. D-(+)-methyl--(2-thienylethamino)(2-chlorophenyl)acetate Hydrochloride

17. (s)-methyl 2-(2-chlorophenyl)-2-((2-(thiophen-2-yl)ethyl)amino)acetate Hcl

18. Methyl (2s)-(2-chlorophenyl)[(2-thien-2-yl Ethyl)amino]acetate Hydrochloride

19. Methyl (2s)-2-(2-chlorophenyl)-2-[2-(thiophen-2-yl)ethylamino]acetate Hydrochloride

20. Benzeneacetic Acid, 2-chloro-.alpha.-((2-(2-thienyl)ethyl)amino)-, Methyl Ester, Hydrochloride (1:1), (.alpha.s)-

21. Benzeneacetic Acid, 2-chloro-.alpha.-((2-(2-thienyl)ethyl)amino)-, Methyl Ester, Hydrochloride, (s)-

22. Benzeneacetic Acid, 2-chloro-alpha-((2-(2-thienyl)ethyl)amino)-, Methyl Ester, Hydrochloride, (s)-

23. Benzeneacetic Acid, 2-chloro-alpha-[[2-(2-thienyl)ethyl]amino]-, Methyl Ester, Hydrochloride (1:1), (alphas)-

24. Methyl (2s)-2-(2-chlorophenyl)-2-((2-(thiophen-2-yl)ethyl)amino)acetate Hydrochloride

2.4 Create Date

2008-01-07

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₇Cl₂NO₂S
Molecular Weight	346.3 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	345.0357053 g/mol
Monoisotopic Mass	345.0357053 g/mol
Topological Polar Surface Area	66.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	316
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2