Hydrochloric Acid → 1-[3-(3,4-Dichloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one

HRID 1202335Notes

Reaction equation

HRID 1202335 reaction equation
[B-:46]([F:47])([F:48])([F:49])[F:50].[CH3:26][N:27]([CH2:28][CH:29]=[CH:30][C:31](=[O:32])[OH:33])[CH:34]([CH3:35])[CH3:36].[CH:37]([N:38]([CH2:39][CH3:40])[CH:41]([CH3:42])[CH3:43])([CH3:44])[CH3:45].[Cl:2][c:3]1[c:4]([OH:24])[cH:5][c:6]([NH:10][c:11]2[c:12]3[c:13]([n:14][cH:15][n:16]2)[s:17][c:18]2[c:19]3[CH2:20][CH2:21][NH:22][CH2:23]2)[cH:7][c:8]1[Cl:9].[ClH:1].[ClH:25].[O:68]=[CH:69][N:70]([CH3:71])[CH3:72].[n:51]1([O:52][C:53]([N:54]([CH3:55])[CH3:56])=[N+:57]([CH3:58])[CH3:59])[c:60]2[cH:61][cH:62][cH:63][cH:64][c:65]2[n:66][n:67]1>>[Cl:2][c:3]1[c:4]([OH:24])[cH:5][c:6]([NH:10][c:11]2[c:12]3[c:13]([n:14][cH:15][n:16]2)[s:17][c:18]2[c:19]3[CH2:20][CH2:21][N:22]([C:31]([CH:30]=[CH:29][CH2:28][N:27]([CH3:26])[CH:34]([CH3:35])[CH3:36])=[O:32])[CH2:23]2)[cH:7][c:8]1[Cl:9]

Participants

8

Reactant 7

HCID 313Hydrochloric Acid2×HCID 6228DimethylformamideHCID 26255TetrafluoroborateHCID 81531DiisopropylethylamineHCID 130500O-benzotriazol-1-yl-tetramethyluroniumHCID 581168352,3-Dichloro-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenolHCID 789891274-[Methyl(propan-2-yl)amino]but-2-enoic acid

Product 1

HCID 668500871-[3-(3,4-Dichloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one

Sources & evidence

ORD record
ord-eebb543e9a234e1c997bc521dadcef2a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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