Ethanol → HCID 9960885, compound

HRID 677169Notes

Reaction equation

HRID 677169 reaction equation
[B:33]([O-:34])([O-:49])[O:50][c:35]1[cH:36][c:37]([CH3:48])[c:38]([O:42][CH2:43][CH2:44][O:45][CH2:46][CH3:47])[c:39]([CH3:41])[cH:40]1.[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:32]1)[CH:7]=[C:8]([C:14](=[O:15])[NH:16][c:17]1[cH:18][cH:19][c:20]([CH2:23][N:24]([CH:25]3[CH2:26][CH2:27][O:28][CH2:29][CH2:30]3)[CH3:31])[cH:21][cH:22]1)[CH2:9][CH2:10][S:11]2(=[O:12])=[O:13].[C:51](=[O:52])([O-:53])[O-:54].[CH3:57][CH2:58][OH:59].[CH3:60][c:61]1[cH:62][cH:63][cH:64][cH:65][cH:66]1.[K+:55].[K+:56]>>[c:2]1(-[c:35]2[cH:36][c:37]([CH3:48])[c:38]([O:42][CH2:43][CH2:44][O:45][CH2:46][CH3:47])[c:39]([CH3:41])[cH:40]2)[cH:3][cH:4][c:5]2[c:6]([cH:32]1)[CH:7]=[C:8]([C:14](=[O:15])[NH:16][c:17]1[cH:18][cH:19][c:20]([CH2:23][N:24]([CH:25]3[CH2:26][CH2:27][O:28][CH2:29][CH2:30]3)[CH3:31])[cH:21][cH:22]1)[CH2:9][CH2:10][S:11]2(=[O:12])=[O:13]

Participants

7

Reactant 6

HCID 702EthanolHCID 813Potassium Cation2×HCID 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 86756835HCID 86756835, compound

Product 1

HCID 9960885HCID 9960885, compound

Sources & evidence

ORD record
ord-df9b39d7af0847668576cc6b25ca29df
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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