[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate

C13H13F3N2O4S — CID 40707818

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NCC(F)(F)F)s1
InChIInChI=1S/C13H13F3N2O4S/c1-8-2-3-9(23-8)4-5-11(20)22-6-10(19)18-12(21)17-7-13(14,15)16/h2-5H,6-7H2,1H3,(H2,17,18,19,21)/b5-4+
InChIKeyPIMDKZKWASJHSB-SNAWJCMRSA-N
MW350.32 g/mol
LogP2.00
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate (PubChem CID 40707818) has the molecular formula C13H13F3N2O4S and a molecular weight of 350.32 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
PubChem CID40707818
Molecular FormulaC13H13F3N2O4S
Molecular Weight350.32 g/mol
Exact Mass350.05
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NCC(F)(F)F)s1
InChIInChI=1S/C13H13F3N2O4S/c1-8-2-3-9(23-8)4-5-11(20)22-6-10(19)18-12(21)17-7-13(14,15)16/h2-5H,6-7H2,1H3,(H2,17,18,19,21)/b5-4+
InChIKeyPIMDKZKWASJHSB-SNAWJCMRSA-N
XLogP2.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 52.00
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-(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-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8956975
[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-(ethylcarbamoylamino)-2-oxoethyl] (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
CID 41947845
[2-(Ethylcarbamoylamino)-2-oxoethyl] 3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
CID 71899773
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8151405
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 72095172
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2407369

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate (CID 40707818) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCC(=O)NC(=O)NCC(F)(F)F)s1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The InChIKey is PIMDKZKWASJHSB-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H13F3N2O4S/c1-8-2-3-9(23-8)4-5-11(20)22-6-10(19)18-12(21)17-7-13(14,15)16/h2-5H,6-7H2,1H3,(H2,17,18,19,21)/b5-4+.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate has a molecular weight of 350.32 g/mol, XLogP of 2.00, 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-(5-methylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 40707818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).