[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C17H16FNO4S — CID 2555289

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(F)cc1)NCc1cccs1
InChIInChI=1S/C17H16FNO4S/c18-13-5-3-12(4-6-13)15(20)7-8-17(22)23-11-16(21)19-10-14-2-1-9-24-14/h1-6,9H,7-8,10-11H2,(H,19,21)
InChIKeyLYGSURHDTGPULW-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.71
Rot. Bonds8

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 2555289) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID2555289
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(F)cc1)NCc1cccs1
InChIInChI=1S/C17H16FNO4S/c18-13-5-3-12(4-6-13)15(20)7-8-17(22)23-11-16(21)19-10-14-2-1-9-24-14/h1-6,9H,7-8,10-11H2,(H,19,21)
InChIKeyLYGSURHDTGPULW-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529201
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2432360
2-[4-(4-fluorobenzoyl)phenoxy]-N-(thiophen-2-ylmethyl)acetamide
CID 2427182
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-fluorobenzoate
CID 8861267
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7899204
[2-oxo-2-[2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]ethylamino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 16540287
bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate
CID 35700522
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837401
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 29155630
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-cyanophenoxy)acetate
CID 9275268
[2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2465528
4-(4-fluorophenyl)-4-oxo-N-(1-thiophen-2-ylpropan-2-yl)butanamide
CID 86930480

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 2555289) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate is O=C(COC(=O)CCC(=O)c1ccc(F)cc1)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is LYGSURHDTGPULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S/c18-13-5-3-12(4-6-13)15(20)7-8-17(22)23-11-16(21)19-10-14-2-1-9-24-14/h1-6,9H,7-8,10-11H2,(H,19,21).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 349.38 g/mol, XLogP of 2.71, 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-ylmethylamino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 2555289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).