Chloride → 8,9-difluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothieno[2,3-b][1,5]benzodiazepine

HRID 88603

Reaction equation

HRID 88603 reaction equation
[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].[NH2:1][c:2]1[c:3]([NH:4][c:5]2[c:6]([C:14]([O:15][CH2:16][CH3:17])=[O:18])[c:7]3[c:8]([s:9]2)[cH:10][cH:11][cH:12][cH:13]3)[cH:19][c:20]([F:24])[c:21]([F:23])[cH:22]1.[Ti+4:44]>>[N:1]1=[C:14]([N:29]2[CH2:28][CH2:27][N:26]([CH3:25])[CH2:31][CH2:30]2)[c:6]2[c:5]([s:9][c:8]3[c:7]2[cH:13][cH:12][cH:11][cH:10]3)[NH:4][c:3]2[c:2]1[cH:22][c:21]([F:23])[c:20]([F:24])[cH:19]2

Participants

6

Reactant 5

HCID 312Chloride4×HCID 7519AnisoleHCID 531671-MethylpiperazineHCID 114942Titanium cation (4+)HCID 18422150Ethyl 2-(2-amino-4,5-difluoroanilino)benzo[b]thiophene-3-carboxylate

Product 1

HCID 1358164058,9-difluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothieno[2,3-b][1,5]benzodiazepine

Sources & evidence

ORD record
ord-57a2c9ff9a614653854f285bc32a916f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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