[2-(3-fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C16H14FNO4S — CID 7799486

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)Nc1cccc(F)c1
InChIInChI=1S/C16H14FNO4S/c17-11-3-1-4-12(9-11)18-15(20)10-22-16(21)7-6-13(19)14-5-2-8-23-14/h1-5,8-9H,6-7,10H2,(H,18,20)
InChIKeyHCYBYCYKOKHUHX-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.03
Rot. Bonds7

About [2-(3-fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-(3-fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 7799486) has the molecular formula C16H14FNO4S and a molecular weight of 335.36 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID7799486
Molecular FormulaC16H14FNO4S
Molecular Weight335.36 g/mol
Exact Mass335.06
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)Nc1cccc(F)c1
InChIInChI=1S/C16H14FNO4S/c17-11-3-1-4-12(9-11)18-15(20)10-22-16(21)7-6-13(19)14-5-2-8-23-14/h1-5,8-9H,6-7,10H2,(H,18,20)
InChIKeyHCYBYCYKOKHUHX-UHFFFAOYSA-N
XLogP3.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-Methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2368139
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2370755
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2437605
[2-Oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-thiophen-3-ylacetate
CID 7968658
[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2340519
[2-Oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-thiophen-2-ylacetate
CID 2352753
2-Oxo-2-(thiophen-2-yl)ethyl 2-[(4-fluorophenyl)amino]-4-oxo-4-phenylbutanoate
CID 2930750
[2-(4-Acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3949499
[2-[3-(Dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4091312
[2-[3-(Diethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5100905
[2-(2-Nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5167185
[2-(2-Methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 7799486) is [2-(3-fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is O=C(COC(=O)CCC(=O)c1cccs1)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is HCYBYCYKOKHUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4S/c17-11-3-1-4-12(9-11)18-15(20)10-22-16(21)7-6-13(19)14-5-2-8-23-14/h1-5,8-9H,6-7,10H2,(H,18,20).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(3-fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 335.36 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7799486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).