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

HRID 1565001Notes

Reaction equation

HRID 1565001 reaction equation
[CH3:24][N:25]1[CH2:26][CH2:27][NH:28][CH2:29][CH2:30]1.[CH3:31][O:32][c:33]1[cH:34][cH:35][cH:36][cH:37][cH:38]1.[Cl-:39].[Cl-:40].[Cl-:41].[Cl-:42].[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]([Br:23])[cH:21][cH:22]1.[Ti+4:43]>>[N:1]1=[C:14]([N:28]2[CH2:27][CH2:26][N:25]([CH3:24])[CH2:30][CH2:29]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][cH:21][c:20]([Br:23])[cH:19]2

Participants

6

Reactant 5

HCID 312Chloride4×HCID 7519AnisoleHCID 531671-MethylpiperazineHCID 114942Titanium cation (4+)HCID 18422313Ethyl 2-(2-amino-5-bromoanilino)benzo[b]thiophene-3-carboxylate

Product 1

HCID 184223798-bromo-12-(4-methylpiperazin-1-yl)-6H-[1]benzothieno[2,3-b][1,5]benzodiazepine

Sources & evidence

ORD record
ord-0bb4abd6efa44e1792c7b4ec543affb1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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