[2-(3-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C13H9FN2O5S — CID 2612176

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1cccc(F)c1
InChIInChI=1S/C13H9FN2O5S/c14-8-2-1-3-9(6-8)15-11(17)7-21-13(18)10-4-5-12(22-10)16(19)20/h1-6H,7H2,(H,15,17)
InChIKeyXARNBUWUJMULNH-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.59
Rot. Bonds5

About [2-(3-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-(3-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2612176) has the molecular formula C13H9FN2O5S and a molecular weight of 324.29 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID2612176
Molecular FormulaC13H9FN2O5S
Molecular Weight324.29 g/mol
Exact Mass324.02
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1cccc(F)c1
InChIInChI=1S/C13H9FN2O5S/c14-8-2-1-3-9(6-8)15-11(17)7-21-13(18)10-4-5-12(22-10)16(19)20/h1-6H,7H2,(H,15,17)
InChIKeyXARNBUWUJMULNH-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

[(3-Fluorophenyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2502269
[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4845688
[2-(2-Nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 5202071
[2-(2,4-Dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2378433
2-[[4-(Acetylamino)phenyl]amino]-2-oxoethyl 5-methyl-2-thiophenecarboxylate
CID 2378830
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2401181
(2-Anilino-2-oxoethyl) 5-nitrothiophene-2-carboxylate
CID 2401195
[2-Oxo-2-(2,4,6-trimethylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 2402260
[2-(4-Tert-butylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2411698
[2-(4-Fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613612
[1-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 3254086
5-Nitro-2-thiophenecarboxylic acid [2-oxo-2-(1-phenylethylamino)ethyl] ester
CID 3303189

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 2612176) is [2-(3-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is XARNBUWUJMULNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O5S/c14-8-2-1-3-9(6-8)15-11(17)7-21-13(18)10-4-5-12(22-10)16(19)20/h1-6H,7H2,(H,15,17).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-(3-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-(3-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2612176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).