Ethanol → HCID 21995869, compound

HRID 2342903Notes

Reaction equation

HRID 2342903 reaction equation
[B:4]([O-:5])([O-:15])[O:16][c:6]1[o:7][c:8]2[c:9]([cH:10]1)[cH:11][cH:12][cH:13][cH:14]2.[Br:17][c:18]1[cH:19][cH:20][c:21]2[c:22]([cH:48]1)[CH:23]=[C:24]([C:30](=[O:31])[NH:32][c:33]1[cH:34][cH:35][c:36]([CH2:39][N:40]([CH:41]3[CH2:42][CH2:43][O:44][CH2:45][CH2:46]3)[CH3:47])[cH:37][cH:38]1)[CH2:25][CH2:26][S:27]2(=[O:28])=[O:29].[C:49](=[O:50])([O-:51])[O-:52].[CH3:1][CH2:2][OH:3].[CH3:55][c:56]1[cH:57][cH:58][cH:59][cH:60][cH:61]1.[K+:53].[K+:54].[OH2:62]>>[c:6]1(-[c:18]2[cH:19][cH:20][c:21]3[c:22]([cH:48]2)[CH:23]=[C:24]([C:30](=[O:31])[NH:32][c:33]2[cH:34][cH:35][c:36]([CH2:39][N:40]([CH:41]4[CH2:42][CH2:43][O:44][CH2:45][CH2:46]4)[CH3:47])[cH:37][cH:38]2)[CH2:25][CH2:26][S:27]3(=[O:28])=[O:29])[o:7][c:8]2[c:9]([cH:10]1)[cH:11][cH:12][cH:13][cH:14]2

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 86756846HCID 86756846, compound

Product 1

HCID 21995869HCID 21995869, compound

Sources & evidence

ORD record
ord-279ae003418f4a8ca7e7ccb951e97afc
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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