[2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate

C13H9F2NO3S — CID 3687826

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H9F2NO3S/c14-9-4-3-8(6-10(9)15)16-12(17)7-19-13(18)11-2-1-5-20-11/h1-6H,7H2,(H,16,17)
InChIKeyGKJKGLWMZGXRJV-UHFFFAOYSA-N
MW297.28 g/mol
LogP2.82
Rot. Bonds4

About [2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate

[2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 3687826) has the molecular formula C13H9F2NO3S and a molecular weight of 297.28 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
PubChem CID3687826
Molecular FormulaC13H9F2NO3S
Molecular Weight297.28 g/mol
Exact Mass297.03
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H9F2NO3S/c14-9-4-3-8(6-10(9)15)16-12(17)7-19-13(18)11-2-1-5-20-11/h1-6H,7H2,(H,16,17)
InChIKeyGKJKGLWMZGXRJV-UHFFFAOYSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7808095
2-[[amino(thiophen-2-yl)methylidene]amino]oxy-N-(3,4-difluorophenyl)acetamide
CID 75621335
[2-(3-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 8630914
[2-oxo-2-(3-sulfamoylanilino)ethyl] thiophene-2-carboxylate
CID 5029047
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962789
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] thiophene-2-carboxylate
CID 4597016
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2497620
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25041255
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7203949
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 18076313
[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] thiophene-2-carboxylate
CID 9199427
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 30118810

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate (CID 3687826) is [2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate is O=C(COC(=O)c1cccs1)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is GKJKGLWMZGXRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO3S/c14-9-4-3-8(6-10(9)15)16-12(17)7-19-13(18)11-2-1-5-20-11/h1-6H,7H2,(H,16,17).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate?
[2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 297.28 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 3687826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).