Synthesis, characterization and theoretical studies of a novel coumarin-triazole-thiophene hybrid 4-(((4-ethyl-5-(thiophen-2-yl)-4
H
-1,2,4-triazol-3-yl)thio)methyl)-6,7-dimethyl-2
H
-chromen-2-one (
1
), which was fabricated from 4-ethyl-5-(thiophen-2-yl)-4
H
-1,2,4-triazole-3-thiol and 4-(chloromethyl)-6,7-dimethyl-2
H
-chromen-2-one, are reported. The resulting compound was characterized by microanalysis, IR,
1
H, and
13
C APT NMR spectroscopy. The DFT calculations examined the structure and electronic properties of
1
in gas phase. Its reactivity descriptors and molecular electrostatic potential revealed the reactivity and the reactive centers of
1
. ADMET properties of
1
were evaluated using the respective online tools. It was established that
1
exhibit positive gastrointestinal absorption properties and negative human blood-brain barrier penetration. The Toxicity Model Report revealed that
1
belongs to toxicity class 4. Molecular docking was additionally applied to study the interaction of
1
with some SARS-CoV-2 proteins. It was established that the title compound is active against all the applied proteins with the most efficient interaction with Papain-like protease (PLpro). The interaction of
1
with the applied proteins was also studied using molecular dynamics simulations.
Graphical abstract
A novel coumarin-triazole-thiophene hybrid 4-(((4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)-6,7-dimethyl-2H-chromen-2-one (
1
) is reported. The structure and electronic properties of
1
were examined by the DFT calculations. ADMET properties of
1
were also evaluated. Molecular docking and molecular dynamics simulations were applied to study interactions of
1
with a series of the SARS-CoV-2 proteins.
Supplementary Information
The online version contains supplementary material available at 10.1007/s12039-022-02127-0.