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

C13H9ClFNO3S — CID 2355357

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H9ClFNO3S/c14-9-6-8(3-4-10(9)15)16-12(17)7-19-13(18)11-2-1-5-20-11/h1-6H,7H2,(H,16,17)
InChIKeyNAABXQHCCBFTJF-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.34
Rot. Bonds4

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

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 2355357) has the molecular formula C13H9ClFNO3S and a molecular weight of 313.74 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
PubChem CID2355357
Molecular FormulaC13H9ClFNO3S
Molecular Weight313.74 g/mol
Exact Mass313.00
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H9ClFNO3S/c14-9-6-8(3-4-10(9)15)16-12(17)7-19-13(18)11-2-1-5-20-11/h1-6H,7H2,(H,16,17)
InChIKeyNAABXQHCCBFTJF-UHFFFAOYSA-N
XLogP3.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-Chlorophenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 2078588
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2347770
[(3-Fluorophenyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2502269
[2-(3-Chloroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 1679565
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2342876
[2-[2-Chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2482985
[2-[4-Chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4544371
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 16320944
[2-(2-Chloroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 724478
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] thiophene-2-carboxylate
CID 734297
[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 2082531
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2436100

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] thiophene-2-carboxylate (CID 2355357) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] thiophene-2-carboxylate is O=C(COC(=O)c1cccs1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is NAABXQHCCBFTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO3S/c14-9-6-8(3-4-10(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-chloro-4-fluoroanilino)-2-oxoethyl] thiophene-2-carboxylate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 313.74 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 2355357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).