Ethanol → HCID 21995927, compound

HRID 693512Notes

Reaction equation

HRID 693512 reaction equation
[B:4]([O-:5])([O-:20])[O:21][c:6]1[cH:7][c:8]([Cl:19])[c:9]([O:12][CH2:13][CH2:14][CH2:15][O:16][CH2:17][CH3:18])[cH:10][cH:11]1.[Br:22][c:23]1[cH:24][cH:25][c:26]2[c:27]([cH:53]1)[CH:28]=[C:29]([C:35](=[O:36])[NH:37][c:38]1[cH:39][cH:40][c:41]([CH2:44][N:45]([CH:46]3[CH2:47][CH2:48][O:49][CH2:50][CH2:51]3)[CH3:52])[cH:42][cH:43]1)[CH2:30][CH2:31][S:32]2(=[O:33])=[O:34].[C:54](=[O:55])([O-:56])[O-:57].[CH3:1][CH2:2][OH:3].[CH3:60][c:61]1[cH:62][cH:63][cH:64][cH:65][cH:66]1.[K+:58].[K+:59].[OH2:67]>>[c:6]1(-[c:23]2[cH:24][cH:25][c:26]3[c:27]([cH:53]2)[CH:28]=[C:29]([C:35](=[O:36])[NH:37][c:38]2[cH:39][cH:40][c:41]([CH2:44][N:45]([CH:46]4[CH2:47][CH2:48][O:49][CH2:50][CH2:51]4)[CH3:52])[cH:42][cH:43]2)[CH2:30][CH2:31][S:32]3(=[O:33])=[O:34])[cH:7][c:8]([Cl:19])[c:9]([O:12][CH2:13][CH2:14][CH2:15][O:16][CH2:17][CH3:18])[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 86756839HCID 86756839, compound

Product 1

HCID 21995927HCID 21995927, compound

Sources & evidence

ORD record
ord-bd584b2373ab4dc39981687e4d7b32e4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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