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CAS 72242-31-0

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CHEMISTRY

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Chemistry

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Also known as: 72242-31-0, Methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate, Schembl4870138, Dtxsid40598895, Methyl 2-(2-nitroanilino)-5-methylthiophene-3-carboxylate, Zinc22008740

Molecular Formula

C₁₃H₁₂N₂O₄S

Molecular Weight

292.31 g/mol

InChI Key

ATSANGLCFQGIMM-UHFFFAOYSA-N

CAS 72242-31-0

1 2D Structure

CAS 72242-31-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate

2.1.2 InChI

InChI=1S/C13H12N2O4S/c1-8-7-9(13(16)19-2)12(20-8)14-10-5-3-4-6-11(10)15(17)18/h3-7,14H,1-2H3

2.1.3 InChI Key

ATSANGLCFQGIMM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(S1)NC2=CC=CC=C2[N+](=O)[O-])C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 72242-31-0

2. Methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate

3. Schembl4870138

4. Dtxsid40598895

5. Methyl 2-(2-nitroanilino)-5-methylthiophene-3-carboxylate

6. Zinc22008740

7. Akos000282896

8. Methyl 2-(2-nitroanilino)-5-methvlthiophene-3-carboxvlate

9. Methyl5-methyl-2-((2-nitrophenyl)amino)thiophene-3-carboxylate

10. 5-methyl-2-(2-nitro-phenylamino)-thiophene-3-carboxylic Acid Methyl Ester

11. 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarboxylic Acid Methyl Ester

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₂N₂O₄S
Molecular Weight	292.31 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	292.05177804 g/mol
Monoisotopic Mass	292.05177804 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	374
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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