Hydrogen Sulfide → Tert-butyl 8-trifluoromethyl-[1,5]benzothiazepine-5-carboxylate

HRID 693273Notes

Reaction equation

HRID 693273 reaction equation
[C:23]([Li:24])([CH3:25])([CH3:26])[CH3:27].[CH3:52][CH2:53][CH2:54][CH2:55][CH3:56].[Cl:47][CH2:48][CH2:49][CH2:50][I:51].[F:1][C:2]([c:3]1[cH:4][c:5]2[c:6]([cH:19][cH:20]1)[N:7]([C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH2:8][CH2:9][CH2:10][S:11]2)([F:21])[F:22].[F:28][C:29]([F:30])([F:31])[c:32]1[cH:33][cH:34][c:35]([NH:36][C:37](=[O:38])[O:39][C:40]([CH3:41])([CH3:42])[CH3:43])[cH:44][cH:45]1.[O:57]1[CH2:58][CH2:59][CH2:60][CH2:61]1.[OH2:62].[S:46]>>[F:1][C:2]([c:3]1[cH:4][c:5]2[c:6]([cH:19][cH:20]1)[N:7]([C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH:8]=[CH:9][CH2:10][S:11]2)([F:21])[F:22]

Participants

9

Reactant 8

HCID 402Hydrogen SulfideHCID 962WaterHCID 8003PentaneHCID 8028TetrahydrofuranHCID 813631-Chloro-3-iodopropaneHCID 112307451,1-Dimethylethyl N-[4-(trifluoromethyl)phenyl]carbamateHCID 22620709Tert-butyl 8-trifluoromethyl-2,3,4,5-tetrahydro-[1,5]benzothiazepine-5-carboxylateHCID 178418306HCID 178418306, compound

Product 1

HCID 22620741Tert-butyl 8-trifluoromethyl-[1,5]benzothiazepine-5-carboxylate

Sources & evidence

ORD record
ord-1479727dc6604b2c8963e09705d598f6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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