[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C19H17F3N2O4S — CID 28595178

IUPAC[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NC(=O)NCCc1cccs1
InChIInChI=1S/C19H17F3N2O4S/c20-19(21,22)14-6-3-13(4-7-14)5-8-17(26)28-12-16(25)24-18(27)23-10-9-15-2-1-11-29-15/h1-8,11H,9-10,12H2,(H2,23,24,25,27)/b8-5+
InChIKeyZFGJUYZRJARESU-VMPITWQZSA-N
MW426.42 g/mol
LogP3.39
Rot. Bonds7

About [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 28595178) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID28595178
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NC(=O)NCCc1cccs1
InChIInChI=1S/C19H17F3N2O4S/c20-19(21,22)14-6-3-13(4-7-14)5-8-17(26)28-12-16(25)24-18(27)23-10-9-15-2-1-11-29-15/h1-8,11H,9-10,12H2,(H2,23,24,25,27)/b8-5+
InChIKeyZFGJUYZRJARESU-VMPITWQZSA-N
XLogP3.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 28595178) is [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NC(=O)NCCc1cccs1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is ZFGJUYZRJARESU-VMPITWQZSA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c20-19(21,22)14-6-3-13(4-7-14)5-8-17(26)28-12-16(25)24-18(27)23-10-9-15-2-1-11-29-15/h1-8,11H,9-10,12H2,(H2,23,24,25,27)/b8-5+.
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 426.42 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 28595178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).