Ethanol → HCID 21995686, compound

HRID 199842Notes

Reaction equation

HRID 199842 reaction equation
[B:4]([O-:5])([O-:19])[O:20][c:6]1[cH:7][c:8]([CH3:18])[c:9]([O:12][CH2:13][CH2:14][O:15][CH2:16][CH3:17])[cH:10][cH:11]1.[Br:21][c:22]1[cH:23][cH:24][c:25]2[c:26]([cH:52]1)[CH:27]=[C:28]([C:34](=[O:35])[NH:36][c:37]1[cH:38][cH:39][c:40]([CH2:43][N:44]([CH:45]3[CH2:46][CH2:47][O:48][CH2:49][CH2:50]3)[CH3:51])[cH:41][cH:42]1)[CH2:29][CH2:30][S:31]2(=[O:32])=[O:33].[C:53](=[O:54])([O-:55])[O-:56].[CH3:1][CH2:2][OH:3].[CH3:59][c:60]1[cH:61][cH:62][cH:63][cH:64][cH:65]1.[K+:57].[K+:58].[OH2:66]>>[c:6]1(-[c:22]2[cH:23][cH:24][c:25]3[c:26]([cH:52]2)[CH:27]=[C:28]([C:34](=[O:35])[NH:36][c:37]2[cH:38][cH:39][c:40]([CH2:43][N:44]([CH:45]4[CH2:46][CH2:47][O:48][CH2:49][CH2:50]4)[CH3:51])[cH:41][cH:42]2)[CH2:29][CH2:30][S:31]3(=[O:32])=[O:33])[cH:7][c:8]([CH3:18])[c:9]([O:12][CH2:13][CH2:14][O:15][CH2:16][CH3:17])[cH:10][cH:11]1

Participants

8

Reactant 7

HCID 702EthanolHCID 813Potassium Cation2×HCID 962WaterHCID 1140TolueneHCID 19660Carbonate IonHCID 219957067-bromo-N-[4-[[N-methyl-N-(tetrahydropyran-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxamideHCID 86756838HCID 86756838, compound

Product 1

HCID 21995686HCID 21995686, compound

Sources & evidence

ORD record
ord-7e0ad05b2f8746e7a70558f8f71afd47
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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