[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate

C12H11F3N2O4S — CID 8956975

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccs1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C12H11F3N2O4S/c13-12(14,15)7-16-11(20)17-9(18)6-21-10(19)4-3-8-2-1-5-22-8/h1-5H,6-7H2,(H2,16,17,18,20)/b4-3+
InChIKeyOKAHGTFDRSTTNE-ONEGZZNKSA-N
MW336.29 g/mol
LogP1.69
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8956975) has the molecular formula C12H11F3N2O4S and a molecular weight of 336.29 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8956975
Molecular FormulaC12H11F3N2O4S
Molecular Weight336.29 g/mol
Exact Mass336.04
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccs1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C12H11F3N2O4S/c13-12(14,15)7-16-11(20)17-9(18)6-21-10(19)4-3-8-2-1-5-22-8/h1-5H,6-7H2,(H2,16,17,18,20)/b4-3+
InChIKeyOKAHGTFDRSTTNE-ONEGZZNKSA-N
XLogP1.69
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2386862
[2-(methylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2423459
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 5790220
[2-(ethylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2119250
[2-(carbamoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2410803
[2-oxo-2-(prop-2-enylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2413625
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9384853
[2-Oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methylthiophene-2-carboxylate
CID 26734255
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 28595178
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 40707818
[2-(Cyclopropylamino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 4599624
[2-Oxo-2-(prop-2-enylamino)ethyl] 3-thiophen-2-ylprop-2-enoate
CID 5236660

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8956975) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate is O=C(COC(=O)/C=C/c1cccs1)NC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is OKAHGTFDRSTTNE-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H11F3N2O4S/c13-12(14,15)7-16-11(20)17-9(18)6-21-10(19)4-3-8-2-1-5-22-8/h1-5H,6-7H2,(H2,16,17,18,20)/b4-3+.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 336.29 g/mol, XLogP of 1.69, 5 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] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8956975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).