Water → 7-[4-(2-ethoxyethoxy)phenyl]-N-[4-[[methyl(tetrahydropyran-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1$l^{6}-benzothiepine-4-carboxamide

HRID 1139455Notes

Reaction equation

HRID 1139455 reaction equation
[CH2:1]([CH3:2])[O:3][CH2:4][CH2:5][O:6][c:7]1[cH:8][cH:9][c:10](-[c:13]2[cH:14][cH:15][c:16]3[c:17]([cH:28]2)[CH:18]=[C:19]([C:25](=[O:26])[OH:27])[CH2:20][CH2:21][S:22]3(=[O:23])=[O:24])[cH:11][cH:12]1.[CH2:57]1[O:58][CH2:59][CH2:60][CH2:61]1.[CH3:34][N:35]([CH:36]1[CH2:37][CH2:38][O:39][CH2:40][CH2:41]1)[CH2:42][c:43]1[cH:44][cH:45][c:46]([NH2:47])[cH:48][cH:49]1.[CH3:50][CH2:51][N:52]([CH2:53][CH3:54])[CH2:55][CH3:56].[O:29]=[CH:30][N:31]([CH3:32])[CH3:33].[OH2:62]>>[CH2:1]([CH3:2])[O:3][CH2:4][CH2:5][O:6][c:7]1[cH:8][cH:9][c:10](-[c:13]2[cH:14][cH:15][c:16]3[c:17]([cH:28]2)[CH:18]=[C:19]([C:25](=[O:26])[NH:47][c:46]2[cH:45][cH:44][c:43]([CH2:42][N:35]([CH3:34])[CH:36]4[CH2:37][CH2:38][O:39][CH2:40][CH2:41]4)[cH:49][cH:48]2)[CH2:20][CH2:21][S:22]3(=[O:23])=[O:24])[cH:11][cH:12]1

Participants

7

Reactant 6

HCID 962WaterHCID 6228DimethylformamideHCID 8028TetrahydrofuranHCID 8471TriethylamineHCID 9877845(4-Amino-benzyl)-methyl-(tetrahydro-pyran-4-yl)-amineHCID 219958567-[4-(2-Ethoxyethoxy)phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylic acid

Product 1

HCID 30093957-[4-(2-ethoxyethoxy)phenyl]-N-[4-[[methyl(tetrahydropyran-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1$l^{6}-benzothiepine-4-carboxamide

Sources & evidence

ORD record
ord-1c729a240a07410497a3c9288224f3df
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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