Acetate → N2-(2-chloro-5-((2-hydroxyethyl)(methyl)carbamoyl)phenyl)-N2,N8-dimethyl-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-2,8-dicarboxamide

HRID 2149018Notes

Reaction equation

HRID 2149018 reaction equation
[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:33]1)[O:7][CH2:8][CH2:9][c:10]1[c:11]-2[s:12][c:13]([C:15](=[O:16])[N:17]([CH3:18])[c:19]2[c:20]([Cl:32])[cH:21][cH:22][c:23]([C:25]([N:26]([CH3:27])[CH2:28][CH2:29][OH:30])=[O:31])[cH:24]2)[cH:14]1.[C:37]([O-:38])([O-:39])=[O:40].[CH3:34][NH2:35].[CH3:43][c:44]1[cH:45][cH:46][cH:47][cH:48][cH:49]1.[ClH:36].[Na+:41].[Na+:42].[O-:51][C:52]([CH3:53])=[O:54].[O-:55][C:56]([CH3:57])=[O:58].[Pd+2:50]>>[c:2]1([C:37]([NH:35][CH3:34])=[O:40])[cH:3][cH:4][c:5]2[c:6]([cH:33]1)[O:7][CH2:8][CH2:9][c:10]1[c:11]-2[s:12][c:13]([C:15](=[O:16])[N:17]([CH3:18])[c:19]2[c:20]([Cl:32])[cH:21][cH:22][c:23]([C:25]([N:26]([CH3:27])[CH2:28][CH2:29][OH:30])=[O:31])[cH:24]2)[cH:14]1

Participants

9

Reactant 8

HCID 175Acetate2×HCID 313Hydrochloric AcidHCID 923Sodium ion2×HCID 1140TolueneHCID 6329MethylamineHCID 19660Carbonate IonHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 58204024HCID 58204024, compound

Product 1

HCID 58204261N2-(2-chloro-5-((2-hydroxyethyl)(methyl)carbamoyl)phenyl)-N2,N8-dimethyl-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-2,8-dicarboxamide

Sources & evidence

ORD record
ord-cafb81430c164797926a90f654780be9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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