Water → N-[4-[[3-ethoxypropyl(methyl)amino]methyl]phenyl]-7-(4-ethylthiophen-2-yl)-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide

HRID 92078Notes

Reaction equation

HRID 92078 reaction equation
[CH2:1]([CH3:2])[c:3]1[cH:4][c:5](-[c:8]2[cH:9][cH:10][c:11]3[c:12]([cH:23]2)[CH:13]=[C:14]([C:20](=[O:21])[OH:22])[CH2:15][CH2:16][S:17]3(=[O:18])=[O:19])[s:6][cH:7]1.[CH2:33]([CH3:34])[O:35][CH2:36][CH2:37][CH2:38][N:39]([CH3:40])[CH2:41][c:42]1[cH:43][cH:44][c:45]([NH2:46])[cH:47][cH:48]1.[CH2:49]1[O:50][CH2:51][CH2:52][CH2:53]1.[O:28]=[CH:29][N:30]([CH3:31])[CH3:32].[OH2:54].[S:24]([Cl:25])([Cl:26])=[O:27]>>[CH2:1]([CH3:2])[c:3]1[cH:4][c:5](-[c:8]2[cH:9][cH:10][c:11]3[c:12]([cH:23]2)[CH:13]=[C:14]([C:20](=[O:21])[NH:46][c:45]2[cH:44][cH:43][c:42]([CH2:41][N:39]([CH2:38][CH2:37][CH2:36][O:35][CH2:33][CH3:34])[CH3:40])[cH:48][cH:47]2)[CH2:15][CH2:16][S:17]3(=[O:18])=[O:19])[s:6][cH:7]1

Participants

7

Reactant 6

HCID 962WaterHCID 6228DimethylformamideHCID 8028TetrahydrofuranHCID 24386Thionyl ChlorideHCID 18472308HCID 18472308, compoundHCID 70243494HCID 70243494, compound

Product 1

HCID 70242163N-[4-[[3-ethoxypropyl(methyl)amino]methyl]phenyl]-7-(4-ethylthiophen-2-yl)-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide

Sources & evidence

ORD record
ord-ffd267ba749740e29d2ead8d387466ca
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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