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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

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Chemical structure C<sub>17</sub>H<sub>19</sub>N<sub>5</sub>S

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Extracted from

Scheme 3

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₇H₁₉N₅S
Molecular Weight	325.43 g/mol
Exact Mass	325.1361 Da
InChI	InChI=1S/C17H19N5S/c1-17(2,3)20-15-13(11-8-6-5-7-9-11)19-14-12(10-18)16(23-4)21-22(14)15/h5-9,19-20H,1-4H3
InChIKey	QHQXQIXSELHEIH-UHFFFAOYSA-N
SMILES	CC(C)(C)NC1=C(C2=CC=CC=C2)NC3=C(C#N)C(=NN31)SC
Number of Atoms	42
Number of H-Bond Acceptors	5
Number of H-Bond Donors	2
Atoms in the Largest π-System	17
XLogP	4.3

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