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

HRID 101783Notes

Reaction equation

HRID 101783 reaction equation
[CH3:24][N:25]1[CH2:26][CH2:27][NH:28][CH2:29][CH2:30]1.[CH3:36][O:37][c:38]1[cH:39][cH:40][cH:41][cH:42][cH:43]1.[Cl-:31].[Cl-:32].[Cl-:33].[Cl-:34].[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][cH:20][c:21]([CH3:23])[cH:22]1.[Ti+4:35]>>[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][c:21]([CH3:23])[cH:20][cH:19]2

Participants

6

Reactant 5

HCID 312Chloride4×HCID 7519AnisoleHCID 531671-MethylpiperazineHCID 114942Titanium cation (4+)HCID 18422219Ethyl 2-(2-amino-4-methylanilino)benzo[b]thiophene-3-carboxylate

Product 1

HCID 1358164099-methyl-12-(4-methylpiperazin-1-yl)-6H-[1]benzothieno[2,3-b][1,5]benzodiazepine

Sources & evidence

ORD record
ord-38c7744ab36c4241b8edee635e6c089a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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