The Groebke–Blackburn–Bienaymé reaction in its maturity: innovation and improvements since its 21st birthday (2019–2023)
Cristina Martini, Muhammad Idham Darussalam Mardjan and Andrea Basso
Beilstein J. Org. Chem. 2024, 20, 1839–1879.
https://doi.org/10.3762/bjoc.20.162
Chemical Information
Calculated using the Chemistry Development Kit 2.12
| Molecular Formula | C24H22N6O5S |
| Molecular Weight | 506.54 g/mol |
| Exact Mass | 506.1372 Da |
| InChI |
InChI=1S/C24H22N6O5S/c1-24(2,3)27-21-20(26-19-15-25-12-13-29(19)21)16-8-7-9-17(14-16)34-22-23(30(31)35-28-22)36(32,33)18-10-5-4-6-11-18/h4-15,27H,1-3H3
|
| InChIKey |
KWGBUXURDDPADH-UHFFFAOYSA-N
|
| SMILES |
CC(C)(C)NC1=C(C2=CC=CC(=C2)OC3=NO[N+](=C3S(=O)(=O)C4=CC=CC=C4)[O-])N=C5C=NC=CN51
|
| Number of Atoms | 58 |
| Number of H-Bond Acceptors | 7 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 32 |
| XLogP | 4.4 |
