(2-oxo-2-thiophen-2-ylethyl) 5-(4-fluoroanilino)-5-oxopentanoate

C17H16FNO4S — CID 3158842

IUPAC(2-oxo-2-thiophen-2-ylethyl) 5-(4-fluoroanilino)-5-oxopentanoate
SMILESO=C(CCCC(=O)OCC(=O)c1cccs1)Nc1ccc(F)cc1
InChIInChI=1S/C17H16FNO4S/c18-12-6-8-13(9-7-12)19-16(21)4-1-5-17(22)23-11-14(20)15-3-2-10-24-15/h2-3,6-10H,1,4-5,11H2,(H,19,21)
InChIKeyWBMXEVZSEWHCBC-UHFFFAOYSA-N
MW349.38 g/mol
LogP3.42
Rot. Bonds8

About (2-oxo-2-thiophen-2-ylethyl) 5-(4-fluoroanilino)-5-oxopentanoate

(2-oxo-2-thiophen-2-ylethyl) 5-(4-fluoroanilino)-5-oxopentanoate (PubChem CID 3158842) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 5-(4-fluoroanilino)-5-oxopentanoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 5-(4-fluoroanilino)-5-oxopentanoate
PubChem CID3158842
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 5-(4-fluoroanilino)-5-oxopentanoate
SMILESO=C(CCCC(=O)OCC(=O)c1cccs1)Nc1ccc(F)cc1
InChIInChI=1S/C17H16FNO4S/c18-12-6-8-13(9-7-12)19-16(21)4-1-5-17(22)23-11-14(20)15-3-2-10-24-15/h2-3,6-10H,1,4-5,11H2,(H,19,21)
InChIKeyWBMXEVZSEWHCBC-UHFFFAOYSA-N
XLogP3.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3577313
[2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate
CID 5189095
(1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate
CID 5104878
[2-(4-fluoroanilino)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate
CID 17259335
5-oxo-N-(4-propan-2-yloxyphenyl)-5-thiophen-2-ylpentanamide
CID 110298049
(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-fluorophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 5107360
ethyl 4-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]benzoate
CID 2465519
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800136
N-(6-bromo-3-pyridinyl)-5-oxo-5-thiophen-2-ylpentanamide
CID 110619359
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
CID 17261560
N-(4-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 954394
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 5-(4-fluoroanilino)-5-oxopentanoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 5-(4-fluoroanilino)-5-oxopentanoate (CID 3158842) is (2-oxo-2-thiophen-2-ylethyl) 5-(4-fluoroanilino)-5-oxopentanoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 5-(4-fluoroanilino)-5-oxopentanoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 5-(4-fluoroanilino)-5-oxopentanoate is O=C(CCCC(=O)OCC(=O)c1cccs1)Nc1ccc(F)cc1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 5-(4-fluoroanilino)-5-oxopentanoate?
The InChIKey is WBMXEVZSEWHCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S/c18-12-6-8-13(9-7-12)19-16(21)4-1-5-17(22)23-11-14(20)15-3-2-10-24-15/h2-3,6-10H,1,4-5,11H2,(H,19,21).
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 5-(4-fluoroanilino)-5-oxopentanoate?
(2-oxo-2-thiophen-2-ylethyl) 5-(4-fluoroanilino)-5-oxopentanoate has a molecular weight of 349.38 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 5-(4-fluoroanilino)-5-oxopentanoate is sourced from PubChem (CID 3158842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).