Acetic Acid → (+/-)-8-Methyl-5-(4-nitrophenyl)-7-thiocarbamoyl-8,9-dihydro-7H-1,3-dioxolo[4,5-h][2,3]benzodiazepine

HRID 1128488Notes

Reaction equation

HRID 1128488 reaction equation
[CH3:29][C:30](=[O:31])[OH:32].[CH3:5][CH:6]1[NH:7][N:8]=[C:9]([c:20]2[cH:21][cH:22][c:23]([N+:26](=[O:27])[O-:28])[cH:24][cH:25]2)[c:10]2[c:11]([cH:13][c:14]3[c:15]([cH:16]2)[O:17][CH2:18][O:19]3)[CH2:12]1.[K+:1].[S-:2][C:3]#[N:4]>>[S:2]=[C:3]([NH2:4])[N:7]1[CH:6]([CH3:5])[CH2:12][c:11]2[c:10]([cH:16][c:15]3[c:14]([cH:13]2)[O:19][CH2:18][O:17]3)[C:9]([c:20]2[cH:21][cH:22][c:23]([N+:26](=[O:27])[O-:28])[cH:24][cH:25]2)=[N:8]1

Participants

5

Reactant 4

HCID 176Acetic AcidHCID 813Potassium CationHCID 9322ThiocyanateHCID 103364221-(4-Nitrophenyl)-4-methyl-7,8-methylenedioxy-3,4-dihydro-5H-2,3-benzodiazepine

Product 1

HCID 12137394(+/-)-8-Methyl-5-(4-nitrophenyl)-7-thiocarbamoyl-8,9-dihydro-7H-1,3-dioxolo[4,5-h][2,3]benzodiazepine

Sources & evidence

ORD record
ord-4a2e01fb13124010932cb75cb2127f00
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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