[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate

C12H13F3N2O4S — CID 8959319

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate
SMILESO=C(COC(=O)CCc1ccsc1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C12H13F3N2O4S/c13-12(14,15)7-16-11(20)17-9(18)5-21-10(19)2-1-8-3-4-22-6-8/h3-4,6H,1-2,5,7H2,(H2,16,17,18,20)
InChIKeyFKWLDDXSKWECCM-UHFFFAOYSA-N
MW338.31 g/mol
LogP1.61
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate (PubChem CID 8959319) has the molecular formula C12H13F3N2O4S and a molecular weight of 338.31 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate
PubChem CID8959319
Molecular FormulaC12H13F3N2O4S
Molecular Weight338.31 g/mol
Exact Mass338.05
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate
SMILESO=C(COC(=O)CCc1ccsc1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C12H13F3N2O4S/c13-12(14,15)7-16-11(20)17-9(18)5-21-10(19)2-1-8-3-4-22-6-8/h3-4,6H,1-2,5,7H2,(H2,16,17,18,20)
InChIKeyFKWLDDXSKWECCM-UHFFFAOYSA-N
XLogP1.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate (CID 8959319) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate is O=C(COC(=O)CCc1ccsc1)NC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate?
The InChIKey is FKWLDDXSKWECCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4S/c13-12(14,15)7-16-11(20)17-9(18)5-21-10(19)2-1-8-3-4-22-6-8/h3-4,6H,1-2,5,7H2,(H2,16,17,18,20).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate has a molecular weight of 338.31 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-thiophen-3-ylpropanoate is sourced from PubChem (CID 8959319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).