[2-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C13H9FN2O5S — CID 2613612

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(F)cc1
InChIInChI=1S/C13H9FN2O5S/c14-8-1-3-9(4-2-8)15-11(17)7-21-13(18)10-5-6-12(22-10)16(19)20/h1-6H,7H2,(H,15,17)
InChIKeySRDYJLLFOUJHOY-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.59
Rot. Bonds5

About [2-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2613612) has the molecular formula C13H9FN2O5S and a molecular weight of 324.29 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID2613612
Molecular FormulaC13H9FN2O5S
Molecular Weight324.29 g/mol
Exact Mass324.02
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(F)cc1
InChIInChI=1S/C13H9FN2O5S/c14-8-1-3-9(4-2-8)15-11(17)7-21-13(18)10-5-6-12(22-10)16(19)20/h1-6H,7H2,(H,15,17)
InChIKeySRDYJLLFOUJHOY-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-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4843131
[2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 2612182
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613523
[2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 9364395
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990288
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149076
[2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
CID 3303189
[2-(4-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824348
[2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 24557715
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate
CID 7861002
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860965
[2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834059

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 2613612) is [2-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is SRDYJLLFOUJHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O5S/c14-8-1-3-9(4-2-8)15-11(17)7-21-13(18)10-5-6-12(22-10)16(19)20/h1-6H,7H2,(H,15,17).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-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-(4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2613612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).