Ethanol → HCID 21995772, compound

HRID 1552046Notes

Reaction equation

HRID 1552046 reaction equation
[B:44]([O-:45])([O-:60])[O:61][c:46]1[cH:47][cH:48][c:49]2[c:50]([cH:51][c:52]([CH2:54][O:55][CH2:56][CH2:57][CH3:58])[o:53]2)[cH:59]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:62](=[O:63])([O-:64])[O-:65].[CH2:34]([OH:35])[CH3:36].[K+:66].[K+:67].[OH2:33].[OH2:68].[c:37]1([CH3:38])[cH:39][cH:40][cH:41][cH:42][cH:43]1>>[c:2]1(-[c:46]2[cH:47][cH:48][c:49]3[c:50]([cH:51][c:52]([CH2:54][O:55][CH2:56][CH2:57][CH3:58])[o:53]3)[cH:59]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

8

Reactant 7

HCID 702EthanolHCID 813Potassium Cation2×HCID 962Water2×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 86756844HCID 86756844, compound

Product 1

HCID 21995772HCID 21995772, compound

Sources & evidence

ORD record
ord-32bb9624abaf4ac4a86fa159d852a116
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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