Ethanol → HCID 21995969, compound

HRID 189768Notes

Reaction equation

HRID 189768 reaction equation
[B:44]([O-:45])([O-:58])[O:59][c:46]1[c:47]([O:52][CH2:53][CH2:54][O:55][CH2:56][CH3:57])[cH:48][cH:49][cH:50][cH:51]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:60](=[O:61])([O-:62])[O-:63].[CH2:34]([OH:35])[CH3:36].[K+:64].[K+:65].[OH2:33].[OH2:66].[c:37]1([CH3:38])[cH:39][cH:40][cH:41][cH:42][cH:43]1>>[c:2]1(-[c:46]2[c:47]([O:52][CH2:53][CH2:54][O:55][CH2:56][CH3:57])[cH:48][cH:49][cH:50][cH:51]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 86756831HCID 86756831, compound

Product 1

HCID 21995969HCID 21995969, compound

Sources & evidence

ORD record
ord-c37a29e9e5ae408abb9a58542b883408
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

Loading…