Hydrochloric Acid → Hydrochloric Acid

HRID 173880Notes

Reaction equation

HRID 173880 reaction equation
[CH3:45][CH2:46][O:47][CH2:48][CH3:49].[CH3:50][N:51]1[CH2:52][CH2:53][CH2:54][C:55]1=[O:56].[CH:35]([N:36]([CH2:37][CH3:38])[CH:39]([CH3:40])[CH3:41])([CH3:42])[CH3:43].[ClH:44].[cH:1]1[c:2]([N:11]2[CH:12]3[CH2:13][CH:14]=[CH:15][CH2:16][CH:17]([CH2:18]2)[NH:19][CH2:20]3)[cH:3][cH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]12.[s:21]1[c:22]2[c:23]([c:24]([C:26]([CH2:27][CH2:28][Cl:29])=[O:30])[cH:25]1)[cH:31][cH:32][cH:33][cH:34]2>>[ClH:29].[cH:1]1[c:2]([N:11]2[CH:12]3[CH2:13][CH:14]=[CH:15][CH2:16][CH:17]([CH2:18]2)[N:19]([CH2:28][CH2:27][C:26]([c:24]2[c:23]4[c:22]([s:21][cH:25]2)[cH:34][cH:33][cH:32][cH:31]4)=[O:30])[CH2:20]3)[cH:3][cH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]12

Participants

8

Reactant 6

HCID 313Hydrochloric AcidHCID 3283Diethyl EtherHCID 13387N-methyl-2-pyrrolidoneHCID 81531DiisopropylethylamineHCID 110315171-Propanone, 1-benzo[b]thien-3-yl-3-chloro-HCID 692305417-Naphthalen-2-yl-7,9-diaza-bicyclo[4.2.2]dec-3-ene

Product 2

HCID 313Hydrochloric AcidHCID 692332961-Benzo[b]thiophen-3-yl-3-(9-naphthalen-2-yl-7,9-diaza-bicyclo[4.2.2]dec-3-en-7-yl)-propan-1-one

Sources & evidence

ORD record
ord-a0ea846b5ec24edf80e2c59fe48517d7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

Loading…