Acetamide → 8-acetamido-N-(2-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl)-N-methyl-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-2-carboxamide

HRID 1214735Notes

Reaction equation

HRID 1214735 reaction equation
[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:35]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:34])[cH:21][c:22]([C:25](=[O:26])[N:27]3[CH2:28][CH2:29][N:30]([CH3:33])[CH2:31][CH2:32]3)[cH:23][cH:24]2)[cH:14]1.[C:88](=[O:89])([O-:90])[O-:91].[CH2:36]1[O:37][CH2:38][CH2:39][O:40][CH2:41]1.[CH3:84][C:85]([NH2:86])=[O:87].[Cs+:92].[Cs+:93].[O:114]=[C:115]([CH:116]=[CH:117][c:118]1[cH:119][cH:120][cH:121][cH:122][cH:123]1)[CH:124]=[CH:125][c:126]1[cH:127][cH:128][cH:129][cH:130][cH:131]1.[O:132]=[C:133]([CH:134]=[CH:135][c:136]1[cH:137][cH:138][cH:139][cH:140][cH:141]1)[CH:142]=[CH:143][c:144]1[cH:145][cH:146][cH:147][cH:148][cH:149]1.[O:96]=[C:97]([CH:98]=[CH:99][c:100]1[cH:101][cH:102][cH:103][cH:104][cH:105]1)[CH:106]=[CH:107][c:108]1[cH:109][cH:110][cH:111][cH:112][cH:113]1.[Pd:94].[Pd:95].[c:42]1([P:43]([c:44]2[cH:45][cH:46][cH:47][cH:48][cH:49]2)[c:50]2[c:51]3[c:75]([cH:76][cH:77][cH:78]2)[C:72]([CH3:73])([CH3:74])[c:54]2[c:53]([c:58]([P:59]([c:60]4[cH:61][cH:62][cH:63][cH:64][cH:65]4)[c:66]4[cH:67][cH:68][cH:69][cH:70][cH:71]4)[cH:57][cH:56][cH:55]2)[O:52]3)[cH:79][cH:80][cH:81][cH:82][cH:83]1>>[c:2]1([NH:86][C:85]([CH3:84])=[O:87])[cH:3][cH:4][c:5]2[c:6]([cH:35]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:34])[cH:21][c:22]([C:25](=[O:26])[N:27]3[CH2:28][CH2:29][N:30]([CH3:33])[CH2:31][CH2:32]3)[cH:23][cH:24]2)[cH:14]1

Participants

9

Reactant 8

HCID 178AcetamideHCID 19660Carbonate IonHCID 23938Palladium2×HCID 312751,4-DioxaneHCID 95417Dibenzylidene acetone3×HCID 104967Cesium cation2×HCID 6360441,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)HCID 568343698-bromo-N-(2-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl)-N-methyl-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-2-carboxamide

Product 1

HCID 579002258-acetamido-N-(2-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl)-N-methyl-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-2-carboxamide

Sources & evidence

ORD record
ord-1d950f5d88c84b2b89a8a35235df95cd
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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