Bicarbonate Ion → 7-(4-ethoxyphenyl)-N-[4-[[N-methyl-N-(tetrahydropyran-4-yl)amino]methyl]phenyl]-1-oxo-2,3-dihydro-1-benzothiepine-4-carboxamide

HRID 2334149Notes

Reaction equation

HRID 2334149 reaction equation
[C:57](=[O:58])([OH:59])[O-:60].[CH2:1]([CH3:2])[O:3][c:4]1[cH:5][cH:6][c:7](-[c:10]2[cH:11][cH:12][c:13]3[c:14]([cH:38]2)[CH:15]=[C:16]([C:20](=[O:21])[NH:22][c:23]2[cH:24][cH:25][c:26]([CH2:29][N:30]([CH:31]4[CH2:32][CH2:33][O:34][CH2:35][CH2:36]4)[CH3:37])[cH:27][cH:28]2)[CH2:17][CH2:18][S:19]3)[cH:8][cH:9]1.[CH2:62]([Cl:63])[Cl:64].[Cl:39][c:40]1[cH:41][cH:42][cH:43][c:44]([C:45]([O:46][OH:48])=[O:47])[cH:49]1.[Na+:55].[Na+:56].[Na+:61].[S:50]([O-:51])([O-:52])(=[O:53])=[S:54]>>[CH2:1]([CH3:2])[O:3][c:4]1[cH:5][cH:6][c:7](-[c:10]2[cH:11][cH:12][c:13]3[c:14]([cH:38]2)[CH:15]=[C:16]([C:20](=[O:21])[NH:22][c:23]2[cH:24][cH:25][c:26]([CH2:29][N:30]([CH:31]4[CH2:32][CH2:33][O:34][CH2:35][CH2:36]4)[CH3:37])[cH:27][cH:28]2)[CH2:17][CH2:18][S:19]3=[O:47])[cH:8][cH:9]1

Participants

7

Reactant 6

HCID 769Bicarbonate IonHCID 923Sodium ion3×HCID 1084Thiosulfate ionHCID 6344DichloromethaneHCID 70297m-Chloroperbenzoic acidHCID 21995905HCID 21995905, compound

Product 1

HCID 219959407-(4-ethoxyphenyl)-N-[4-[[N-methyl-N-(tetrahydropyran-4-yl)amino]methyl]phenyl]-1-oxo-2,3-dihydro-1-benzothiepine-4-carboxamide

Sources & evidence

ORD record
ord-00bab790abaa40c581e7d817ea112502
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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