Acetate → N2-(2-chloro-5-(3-hydroxyazetidine-1-carbonyl)phenyl)-N2,N8-dimethyl-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-2,8-dicarboxamide

HRID 296156Notes

Reaction equation

HRID 296156 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](=[O:26])[N:27]3[CH2:28][CH:29]([OH:31])[CH2:30]3)[cH:24]2)[cH:14]1.[C:37]([O-:38])([O-:39])=[O:40].[CH3:34][NH2:35].[CH3:43][S:44]([CH3:45])=[O:46].[CH3:47][c:48]1[cH:49][cH:50][cH:51][cH:52][cH:53]1.[ClH:36].[Na+:41].[Na+:42].[O-:60][C:61]([CH3:62])=[O:63].[O-:64][C:65]([CH3:66])=[O:67].[O:54]=[CH:55][N:56]([CH3:57])[CH3:58].[Pd+2:59]>>[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](=[O:26])[N:27]3[CH2:28][CH:29]([OH:31])[CH2:30]3)[cH:24]2)[cH:14]1

Participants

11

Reactant 10

HCID 175Acetate2×HCID 313Hydrochloric AcidHCID 679Dimethyl SulfoxideHCID 923Sodium ion2×HCID 1140TolueneHCID 6228DimethylformamideHCID 6329MethylamineHCID 19660Carbonate IonHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 58204028HCID 58204028, compound

Product 1

HCID 58204264N2-(2-chloro-5-(3-hydroxyazetidine-1-carbonyl)phenyl)-N2,N8-dimethyl-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-2,8-dicarboxamide

Sources & evidence

ORD record
ord-429e537254404f3292954881a15ca3a1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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