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Heterocycle-guided synthesis of m-hetarylanilines via three-component benzannulation

Andrey R. Galeev, Maksim V. Dmitriev, Alexander S. Novikov and Andrey N. Maslivets

Beilstein J. Org. Chem. 2024, 20, 2208–2216. https://doi.org/10.3762/bjoc.20.188

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Chemical structure C<sub>26</sub>H<sub>20</sub>N<sub>2</sub>S

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Extracted from

Scheme 4

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₂₆H₂₀N₂S
Molecular Weight	392.52 g/mol
Exact Mass	392.1347 Da
InChI	InChI=1S/C26H20N2S/c1-3-9-19(10-4-1)18-27-23-16-21(20-11-5-2-6-12-20)15-22(17-23)26-28-24-13-7-8-14-25(24)29-26/h1-17,27H,18H2
InChIKey	GMCSRCICHKCDJT-UHFFFAOYSA-N
SMILES	C1=CC=C(C=C1)CNC2=CC(=CC(=C2)C3=CC=CC=C3)C4=NC5=C(C=CC=C5)S4
Number of Atoms	49
Number of H-Bond Acceptors	2
Number of H-Bond Donors	1
Atoms in the Largest π-System	21
XLogP	4.2

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