Ethanol → HCID 21995670, compound

HRID 195268Notes

Reaction equation

HRID 195268 reaction equation
[B:33]([O-:34])([O-:45])[O:46][c:35]1[cH:36][c:37]([Cl:44])[c:38]([O:41][CH2:42][CH3:43])[cH:39][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:47](=[O:48])([O-:49])[O-:50].[CH2:54]([OH:55])[CH3:56].[K+:51].[K+:52].[OH2:53].[c:57]1([CH3:58])[cH:59][cH:60][cH:61][cH:62][cH:63]1>>[c:2]1(-[c:35]2[cH:36][c:37]([Cl:44])[c:38]([O:41][CH2:42][CH3:43])[cH:39][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

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 86756782HCID 86756782, compound

Product 1

HCID 21995670HCID 21995670, compound

Sources & evidence

ORD record
ord-9b80f8a88a6a4b87a541efcd9a097e36
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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