Ammonium → 7-chloro-2-(methylsulfanyl)-11-(piperazin-1-yl)-5H-pyrrolo[2,1-c][1,4]benzodiazepine

HRID 1128649Notes

Reaction equation

HRID 1128649 reaction equation
[C:24](=[O:25])([O-:26])[O-:27].[CH2:30]1[CH2:31][NH:32][CH2:33][CH2:34][NH:35]1.[CH3:42][C:43]#[N:44].[CH:38]([Cl:39])([Cl:40])[Cl:41].[Cl-:36].[Cl:6][c:7]1[cH:8][cH:9][c:10]2[c:11]([cH:23]1)[CH2:12][n:13]1[c:14]([cH:18][c:19]([S:21][CH3:22])[cH:20]1)[C:15](=[O:17])[NH:16]2.[Cs+:28].[Cs+:29].[NH4+:37].[P:1]([Cl:2])([Cl:3])([Cl:4])=[O:5]>>[Cl:6][c:7]1[cH:8][cH:9][c:10]2[c:11]([cH:23]1)[CH2:12][n:13]1[c:14]([cH:18][c:19]([S:21][CH3:22])[cH:20]1)[C:15]([N:32]1[CH2:31][CH2:30][NH:35][CH2:34][CH2:33]1)=[N:16]2

Participants

10

Reactant 9

HCID 223AmmoniumHCID 312ChlorideHCID 4837PiperazineHCID 6212ChloroformHCID 6342AcetonitrileHCID 19660Carbonate IonHCID 24813Phosphorus oxychlorideHCID 104967Cesium cation2×HCID 681559627-chloro-2-(methylsulfanyl)-5,10-dihydro-11H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

Product 1

HCID 681561457-chloro-2-(methylsulfanyl)-11-(piperazin-1-yl)-5H-pyrrolo[2,1-c][1,4]benzodiazepine

Sources & evidence

ORD record
ord-ce36b353624a45fe89f89f9057e62507
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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