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

C13H8ClFN2O5S — CID 2418526

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C13H8ClFN2O5S/c14-7-1-2-9(8(15)5-7)16-11(18)6-22-13(19)10-3-4-12(23-10)17(20)21/h1-5H,6H2,(H,16,18)
InChIKeyZOPYYJXEYMSDHV-UHFFFAOYSA-N
MW358.73 g/mol
LogP3.24
Rot. Bonds5

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

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2418526) has the molecular formula C13H8ClFN2O5S and a molecular weight of 358.73 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID2418526
Molecular FormulaC13H8ClFN2O5S
Molecular Weight358.73 g/mol
Exact Mass357.98
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C13H8ClFN2O5S/c14-7-1-2-9(8(15)5-7)16-11(18)6-22-13(19)10-3-4-12(23-10)17(20)21/h1-5H,6H2,(H,16,18)
InChIKeyZOPYYJXEYMSDHV-UHFFFAOYSA-N
XLogP3.24
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.73
LogP ≤ 53.24
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-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4845688
[2-(2-Nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 5202071
[2-(3-Chloroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 1679565
(2-Anilino-2-oxoethyl) 5-nitrothiophene-2-carboxylate
CID 2401195
[2-(4-Fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613612
[2-(2-Chloroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 724478
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 2424610
[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2094622
[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2355357
2-((4-Chloro-2-fluorophenyl)amino)-2-oxoethyl 3-methylthiophene-2-carboxylate
CID 2431057
2-[(4-Chloro-2-fluorophenyl)amino]-2-oxoethyl thiophene-2-carboxylate
CID 2432988
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2433753

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 2418526) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(Cl)cc1F.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is ZOPYYJXEYMSDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O5S/c14-7-1-2-9(8(15)5-7)16-11(18)6-22-13(19)10-3-4-12(23-10)17(20)21/h1-5H,6H2,(H,16,18).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 358.73 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2418526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).