[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-thiophen-2-ylpropanoate

C16H16FNO3S — CID 8529201

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
SMILESO=C(COC(=O)CCc1cccs1)NCc1ccc(F)cc1
InChIInChI=1S/C16H16FNO3S/c17-13-5-3-12(4-6-13)10-18-15(19)11-21-16(20)8-7-14-2-1-9-22-14/h1-6,9H,7-8,10-11H2,(H,18,19)
InChIKeyUZKHGTLQKCDXRI-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.68
Rot. Bonds7

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-thiophen-2-ylpropanoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-thiophen-2-ylpropanoate (PubChem CID 8529201) has the molecular formula C16H16FNO3S and a molecular weight of 321.37 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
PubChem CID8529201
Molecular FormulaC16H16FNO3S
Molecular Weight321.37 g/mol
Exact Mass321.08
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
SMILESO=C(COC(=O)CCc1cccs1)NCc1ccc(F)cc1
InChIInChI=1S/C16H16FNO3S/c17-13-5-3-12(4-6-13)10-18-15(19)11-21-16(20)8-7-14-2-1-9-22-14/h1-6,9H,7-8,10-11H2,(H,18,19)
InChIKeyUZKHGTLQKCDXRI-UHFFFAOYSA-N
XLogP2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-thiophen-2-ylpentanamide
CID 110297704
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2555289
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529533
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529845
1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 3700183
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-phenoxybutanoate
CID 7185613
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-fluorobenzoate
CID 8861267
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-phenoxyacetate
CID 2506688
[2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2465528
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 2427732
(2R)-2-[(4-fluorophenyl)methyl]-3-(3-thiophen-2-ylpropanoylamino)propanamide
CID 95590923
N-[[4-(bromomethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide
CID 107233721

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-thiophen-2-ylpropanoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-thiophen-2-ylpropanoate (CID 8529201) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-thiophen-2-ylpropanoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-thiophen-2-ylpropanoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-thiophen-2-ylpropanoate is O=C(COC(=O)CCc1cccs1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-thiophen-2-ylpropanoate?
The InChIKey is UZKHGTLQKCDXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3S/c17-13-5-3-12(4-6-13)10-18-15(19)11-21-16(20)8-7-14-2-1-9-22-14/h1-6,9H,7-8,10-11H2,(H,18,19).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-thiophen-2-ylpropanoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-thiophen-2-ylpropanoate has a molecular weight of 321.37 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-thiophen-2-ylpropanoate is sourced from PubChem (CID 8529201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).