Ethanol → HCID 21995707, compound

HRID 1215151Notes

Reaction equation

HRID 1215151 reaction equation
[B:33]([O-:34])([O-:51])[O:52][c:35]1[cH:36][c:37]([O:48][CH2:49][CH3:50])[c:38]([O:41][CH2:42][CH2:43][O:44][CH2:45][CH2:46][CH3:47])[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:53](=[O:54])([O-:55])[O-:56].[CH2:60]([OH:61])[CH3:62].[K+:57].[K+:58].[OH2:59].[c:63]1([CH3:64])[cH:65][cH:66][cH:67][cH:68][cH:69]1>>[c:2]1(-[c:35]2[cH:36][c:37]([O:48][CH2:49][CH3:50])[c:38]([O:41][CH2:42][CH2:43][O:44][CH2:45][CH2:46][CH3:47])[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 86756801HCID 86756801, compound

Product 1

HCID 21995707HCID 21995707, compound

Sources & evidence

ORD record
ord-4b03a5e0dd4f4935ae2eb14b5060fc89
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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