Acetone → 5-[2-[Benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

HRID 676743Notes

Reaction equation

HRID 676743 reaction equation
[C:36](=[O:37])([O-:38])[O-:39].[CH2:24]([c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1)[N:31]([CH3:32])[CH2:33][CH2:34][Cl:35].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH:9]2[S:10][c:11]3[c:12]([cH:18][cH:19][c:20]([Cl:22])[cH:21]3)[NH:13][C:14](=[O:17])[CH:15]2[OH:16])[cH:7][cH:8]1.[CH3:42][C:43](=[O:44])[CH3:45].[ClH:23].[K+:40].[K+:41]>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH:9]2[S:10][c:11]3[c:12]([cH:18][cH:19][c:20]([Cl:22])[cH:21]3)[N:13]([CH2:34][CH2:33][N:31]([CH2:24][c:25]3[cH:26][cH:27][cH:28][cH:29][cH:30]3)[CH3:32])[C:14](=[O:17])[CH:15]2[OH:16])[cH:7][cH:8]1

Participants

7

Reactant 6

HCID 180AcetoneHCID 313Hydrochloric AcidHCID 813Potassium Cation2×HCID 19660Carbonate IonHCID 31968N-benzyl-2-chloro-N-methylethanamineHCID 155934012-(4-methoxyphenyl)-3-hydroxy-8-chloro-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

Product 1

HCID 136040045-[2-[Benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

Sources & evidence

ORD record
ord-dadecd6f2b554f6da37e6b11cb4a585c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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