Ureases are important in both agriculture and human health. Bacterial ureases are directly involved in many farm-field problems and pathological conditions. Here, we report a structure-based virtual screening of an in-house compound bank of about 6000 molecular entities by computational docking and binding free energy calculations followed by in vitro screening. Applied protocol leads to the identification of novel urease inhibitors, which can serve as starting points for structural optimization.

a b s t r a c tThe coupling of bromothiophenes with terminal alkynes using triethylamine or diisopropyl amine under Sonogashira conditions (PdCl 2 (PPh 3 ) 2 , CuI) followed by subsequent addition of amines or ammonium to the intermediate thienyl acetylenes represents a novel access to a wide range of thieno[3,2-b]-, [2,3-c]-, and [3,2-c]pyridones under basic conditions and in excellent yields.

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The asymmetric unit of the title compound, C16H11FO2, contains two independent mol­ecules. The isochromene ring systems are planar and are oriented with respect to the fluoro­benzene rings at dihedral angles of 87.15 (3) and 87.85 (3)° in the two mol­ecules.

In the title compound, C16H11BrO2, the isocoumarin ring system is planar (r.m.s. deviation = 0.015 Å) and subtends a dihedral angle of 88.90 (2)° with the bromo­benzene ring. In the crystal, mol­ecules are linked, forming a three-dimensional packing pattern involving C—H⋯O inter­actions, Br⋯O contacts [3.4734 (10) Å] and π–π stacking inter­actions with centroid–centroid distances ranging from 3.667 (2) to 3.765 (2) Å.

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In the mol­ecule of the title compound, C8H6Cl2O2, the benzene ring is oriented with respect to the planar ester group at a dihedral angle of 39.22 (3)°.