Chloride → 3-bromo-8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothieno[2,3-b][1,5]benzodiazepine

HRID 1142497Notes

Reaction equation

HRID 1142497 reaction equation
[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([s:7][c:8]([NH:15][c:16]3[c:17]([NH2:23])[cH:18][cH:19][c:20]([F:22])[cH:21]3)[c:9]2[C:10]([O:11][CH2:12][CH3:13])=[O:14])[cH:24]1.[CH3:25][N:26]1[CH2:27][CH2:28][NH:29][CH2:30][CH2:31]1.[CH3:32][O:33][c:34]1[cH:35][cH:36][cH:37][cH:38][cH:39]1.[Cl-:40].[Cl-:41].[Cl-:42].[Cl-:43].[Ti+4:44]>>[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([s:7][c:8]3[c:9]2[C:10]([N:29]2[CH2:28][CH2:27][N:26]([CH3:25])[CH2:31][CH2:30]2)=[N:23][c:17]2[c:16]([cH:21][c:20]([F:22])[cH:19][cH:18]2)[NH:15]3)[cH:24]1

Participants

6

Reactant 5

HCID 312Chloride4×HCID 7519AnisoleHCID 531671-MethylpiperazineHCID 114942Titanium cation (4+)HCID 18422173Ethyl 6-bromo-2-(2-amino-5-fluoroanilino)benzo[b]thiophene-3-carboxylate

Product 1

HCID 184223483-bromo-8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothieno[2,3-b][1,5]benzodiazepine

Sources & evidence

ORD record
ord-7ba7d72fd43b4478991fccc9e8e7b147
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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