1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate

2.1.2 InChI

InChI=1S/C14H14N2O4S/c1-3-20-14(17)11-8(2)12(21-13(11)15)9-4-6-10(7-5-9)16(18)19/h4-7H,3,15H2,1-2H3

2.1.3 InChI Key

CXRJNUVDWUINBY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=C(SC(=C1C)C2=CC=C(C=C2)[N+](=O)[O-])N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 174072-89-0

2. Ethyl 2-amino-4-methyl-5-(4-nitro-phenyl)-thiophene-3-carboxylate

3. Mfcd04115279

4. 3-thiophenecarboxylic Acid, 2-amino-4-methyl-5-(4-nitrophenyl)-, Ethyl Ester

5. 2-amino-4-methyl-5-(4-nitro-phenyl)-thiophene-3-carboxylic Acid Ethyl Ester

6. Schembl4249297

7. Dtxsid50573890

8. Amy27917

9. Zinc2527454

10. 3-thiophenecarboxylic Acid, 2-amino-4-methyl-5-(4-nitrophenyl)-, Ethylester

11. Akos017343795

12. Ab19854

13. As-73347

14. Sy068370

15. Db-064935

16. Cs-0099673

17. Ft-0709507

18. A811606

2.3 Create Date

2007-02-10

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₄N₂O₄S
Molecular Weight	306.34 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	306.06742811 g/mol
Monoisotopic Mass	306.06742811 g/mol
Topological Polar Surface Area	126 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	393
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

CAS 174072-89-0