Ethanol → HCID 70244487, compound

HRID 673576Notes

Reaction equation

HRID 673576 reaction equation
[B:4]([O-:5])([O-:22])[O:23][c:6]1[o:7][c:8]2[c:9]([cH:10]1)[cH:11][c:12]([O:15][CH:16]([CH3:17])[O:18][CH2:19][CH2:20][CH3:21])[cH:13][cH:14]2.[Br:24][c:25]1[cH:26][cH:27][c:28]2[c:29]([cH:55]1)[CH:30]=[C:31]([C:37](=[O:38])[NH:39][c:40]1[cH:41][cH:42][c:43]([CH2:46][N:47]([CH:48]3[CH2:49][CH2:50][O:51][CH2:52][CH2:53]3)[CH3:54])[cH:44][cH:45]1)[CH2:32][CH2:33][S:34]2(=[O:35])=[O:36].[C:56](=[O:57])([O-:58])[O-:59].[CH3:1][CH2:2][OH:3].[CH3:62][c:63]1[cH:64][cH:65][cH:66][cH:67][cH:68]1.[K+:60].[K+:61].[OH2:69]>>[c:6]1(-[c:25]2[cH:26][cH:27][c:28]3[c:29]([cH:55]2)[CH:30]=[C:31]([C:37](=[O:38])[NH:39][c:40]2[cH:41][cH:42][c:43]([CH2:46][N:47]([CH:48]4[CH2:49][CH2:50][O:51][CH2:52][CH2:53]4)[CH3:54])[cH:44][cH:45]2)[CH2:32][CH2:33][S:34]3(=[O:35])=[O:36])[o:7][c:8]2[c:9]([cH:10]1)[cH:11][c:12]([O:15][CH:16]([CH3:17])[O:18][CH2:19][CH2:20][CH3:21])[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 178459191HCID 178459191, compound

Product 1

HCID 70244487HCID 70244487, compound

Sources & evidence

ORD record
ord-29aed7120722483ea8b6efeff37dfebf
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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