[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate

C13H9FN2O5S — CID 2497620

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H9FN2O5S/c14-9-4-3-8(16(19)20)6-10(9)15-12(17)7-21-13(18)11-2-1-5-22-11/h1-6H,7H2,(H,15,17)
InChIKeyIUKFSHYXURBNCE-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.59
Rot. Bonds5

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 2497620) has the molecular formula C13H9FN2O5S and a molecular weight of 324.29 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
PubChem CID2497620
Molecular FormulaC13H9FN2O5S
Molecular Weight324.29 g/mol
Exact Mass324.02
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H9FN2O5S/c14-9-4-3-8(16(19)20)6-10(9)15-12(17)7-21-13(18)11-2-1-5-22-11/h1-6H,7H2,(H,15,17)
InChIKeyIUKFSHYXURBNCE-UHFFFAOYSA-N
XLogP2.59
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146952
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466226
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735431
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651396
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 35588003
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505089
[2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 3687826
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633503
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8607719
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2355473

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate (CID 2497620) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate is O=C(COC(=O)c1cccs1)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is IUKFSHYXURBNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O5S/c14-9-4-3-8(16(19)20)6-10(9)15-12(17)7-21-13(18)11-2-1-5-22-11/h1-6H,7H2,(H,15,17).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 324.29 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 2497620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).