Hydrochloric Acid → 2-(4-(7-(4-(2-Butoxyethoxy)phenyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carbonylamino) benzyl)-1,3,2-dioxaphosphorinane-2-oxide

HRID 100576Notes

Reaction equation

HRID 100576 reaction equation
[CH2:1]([CH2:2][CH2:3][CH3:4])[O:5][CH2:6][CH2:7][O:8][c:9]1[cH:10][cH:11][c:12](-[c:15]2[cH:16][cH:17][c:18]3[c:19]([cH:30]2)[CH:20]=[C:21]([C:27](=[O:28])[OH:29])[CH2:22][CH2:23][S:24]3(=[O:25])=[O:26])[cH:13][cH:14]1.[CH2:57]([N:58]=[C:59]=[N:60][CH2:61][CH2:62][CH2:63][N:64]([CH3:65])[CH3:66])[CH3:67].[CH3:74][CH2:75][N:76]([CH2:77][CH3:78])[CH2:79][CH3:80].[ClH:56].[NH2:31][c:32]1[cH:33][cH:34][c:35]([CH2:36][P:37]2(=[O:43])[O:38][CH2:39][CH2:40][CH2:41][O:42]2)[cH:44][cH:45]1.[O:68]=[CH:69][N:70]([CH3:71])[CH3:72].[OH2:73].[OH:46][n:47]1[c:48]2[cH:49][cH:50][cH:51][cH:52][c:53]2[n:54][n:55]1>>[CH2:1]([CH2:2][CH2:3][CH3:4])[O:5][CH2:6][CH2:7][O:8][c:9]1[cH:10][cH:11][c:12](-[c:15]2[cH:16][cH:17][c:18]3[c:19]([cH:30]2)[CH:20]=[C:21]([C:27](=[O:28])[NH:31][c:32]2[cH:33][cH:34][c:35]([CH2:36][P:37]4(=[O:43])[O:38][CH2:39][CH2:40][CH2:41][O:42]4)[cH:44][cH:45]2)[CH2:22][CH2:23][S:24]3(=[O:25])=[O:26])[cH:13][cH:14]1

Participants

9

Reactant 8

HCID 313Hydrochloric AcidHCID 962WaterHCID 6228DimethylformamideHCID 8471TriethylamineHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 112991132-(4-Aminobenzyl)-1,3,2-dioxaphosphorinane-2-oxideHCID 219957617-(4-(2-Butoxyethoxy)phenyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylic acid

Product 1

HCID 540090722-(4-(7-(4-(2-Butoxyethoxy)phenyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carbonylamino) benzyl)-1,3,2-dioxaphosphorinane-2-oxide

Sources & evidence

ORD record
ord-c43d8e21506542a1b3b8451797716dc1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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