Acetic Acid → 2-[3-(1H-indole-2-carbonylamino)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

HRID 697540Notes

Reaction equation

HRID 697540 reaction equation
[BrH:51].[C:47]([OH:48])(=[O:49])[CH3:50].[CH3:39][O:40][c:41]1[cH:42][cH:43][cH:44][cH:45][cH:46]1.[CH3:52][C:53](=[O:54])[OH:55].[nH:1]1[c:2]([C:10](=[O:11])[NH:12][CH:13]2[CH:14]([c:33]3[cH:34][cH:35][cH:36][cH:37][cH:38]3)[S:15][c:16]3[c:17]([cH:29][cH:30][cH:31][cH:32]3)[N:18]([CH2:21][C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[C:19]2=[O:20])[cH:3][c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]12>>[nH:1]1[c:2]([C:10](=[O:11])[NH:12][CH:13]2[CH:14]([c:33]3[cH:34][cH:35][cH:36][cH:37][cH:38]3)[S:15][c:16]3[c:17]([cH:29][cH:30][cH:31][cH:32]3)[N:18]([CH2:21][C:22](=[O:23])[OH:24])[C:19]2=[O:20])[cH:3][c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]12

Participants

5

Reactant 4

HCID 176Acetic Acid2×HCID 260Hydrogen BromideHCID 7519AnisoleHCID 178451220HCID 178451220, compound

Product 1

HCID 146485672-[3-(1H-indole-2-carbonylamino)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid

Sources & evidence

ORD record
ord-fa480cdb655140778e7bade103406564
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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