[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C13H8ClFN2O5S — CID 2094622

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H8ClFN2O5S/c14-8-5-7(1-2-9(8)15)16-11(18)6-22-13(19)10-3-4-12(23-10)17(20)21/h1-5H,6H2,(H,16,18)
InChIKeyFEQWWYSEIPHZOZ-UHFFFAOYSA-N
MW358.73 g/mol
LogP3.24
Rot. Bonds5

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2094622) has the molecular formula C13H8ClFN2O5S and a molecular weight of 358.73 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID2094622
Molecular FormulaC13H8ClFN2O5S
Molecular Weight358.73 g/mol
Exact Mass357.98
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H8ClFN2O5S/c14-8-5-7(1-2-9(8)15)16-11(18)6-22-13(19)10-3-4-12(23-10)17(20)21/h1-5H,6H2,(H,16,18)
InChIKeyFEQWWYSEIPHZOZ-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'}

Analyze [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[1-(3-Chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-sulfamoylthiophene-2-carboxylate
CID 17469115
[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2355357
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2418526
[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2430423
2-[(4-Chloro-2-fluorophenyl)amino]-2-oxoethyl thiophene-2-carboxylate
CID 2432988

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 2094622) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is FEQWWYSEIPHZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O5S/c14-8-5-7(1-2-9(8)15)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-(3-chloro-4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-(3-chloro-4-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-(3-chloro-4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2094622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).