(2-oxo-2-thiophen-2-ylethyl) (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate

C22H18FNO4S — CID 2178737

IUPAC(2-oxo-2-thiophen-2-ylethyl) (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(C[C@H](Nc1ccc(F)cc1)C(=O)OCC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C22H18FNO4S/c23-16-8-10-17(11-9-16)24-18(13-19(25)15-5-2-1-3-6-15)22(27)28-14-20(26)21-7-4-12-29-21/h1-12,18,24H,13-14H2/t18-/m0/s1
InChIKeyFZDXETVJGDDOCJ-SFHVURJKSA-N
MW411.45 g/mol
LogP4.37
Rot. Bonds9

About (2-oxo-2-thiophen-2-ylethyl) (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate

(2-oxo-2-thiophen-2-ylethyl) (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate (PubChem CID 2178737) has the molecular formula C22H18FNO4S and a molecular weight of 411.45 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
PubChem CID2178737
Molecular FormulaC22H18FNO4S
Molecular Weight411.45 g/mol
Exact Mass411.09
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(C[C@H](Nc1ccc(F)cc1)C(=O)OCC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C22H18FNO4S/c23-16-8-10-17(11-9-16)24-18(13-19(25)15-5-2-1-3-6-15)22(27)28-14-20(26)21-7-4-12-29-21/h1-12,18,24H,13-14H2/t18-/m0/s1
InChIKeyFZDXETVJGDDOCJ-SFHVURJKSA-N
XLogP4.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-oxo-2-thiophen-2-ylethyl) (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate with MolForge

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Related Compounds

[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2340519
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2385732
2-Oxo-2-(thiophen-2-yl)ethyl 2-[(4-fluorophenyl)amino]-4-oxo-4-phenylbutanoate
CID 2930750
2-Oxo-2-(2-thienyl)ethyl 2-[(2,3-dichlorophenyl)amino]-4-oxo-4-phenylbutanoate
CID 2931149
2-Oxo-2-(thiophen-2-yl)ethyl 2-[(2,5-dimethylphenyl)amino]-4-oxo-4-phenylbutanoate
CID 2931822
2-Oxo-2-(thiophen-2-yl)ethyl 2-[(2-chlorophenyl)amino]-4-oxo-4-phenylbutanoate
CID 2933627
[2-(4-Acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3949499
[2-(3-Fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799486
[2-(2-Methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079
[2-(4-Fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2352657
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2371374
[2-(3-Acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2089610

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate (CID 2178737) is (2-oxo-2-thiophen-2-ylethyl) (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate is O=C(C[C@H](Nc1ccc(F)cc1)C(=O)OCC(=O)c1cccs1)c1ccccc1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
The InChIKey is FZDXETVJGDDOCJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18FNO4S/c23-16-8-10-17(11-9-16)24-18(13-19(25)15-5-2-1-3-6-15)22(27)28-14-20(26)21-7-4-12-29-21/h1-12,18,24H,13-14H2/t18-/m0/s1.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate?
(2-oxo-2-thiophen-2-ylethyl) (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate has a molecular weight of 411.45 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 2178737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).