Acetate → Tert-butyl 4-ethylsulfanyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate

HRID 1151204Notes

Reaction equation

HRID 1151204 reaction equation
[C:6]([CH3:7])([CH3:8])([CH3:9])[O:10][C:11](=[O:12])[N:13]1[CH2:14][CH:15]2[CH2:16][c:17]3[cH:18][cH:19][c:20]([Br:27])[n:21][c:22]3[N:23]2[CH:24]([CH3:26])[CH2:25]1.[CH2:1]([Li:2])[CH2:3][CH2:4][CH3:5].[CH2:28]([CH3:29])[S:30][S:31][CH2:32][CH3:33].[CH3:35][C:36](=[O:37])[O-:38].[CH3:44][OH:45].[NH4+:34].[O:39]1[CH2:40][CH2:41][CH2:42][CH2:43]1.[OH2:46]>>[C:6]([CH3:7])([CH3:8])([CH3:9])[O:10][C:11](=[O:12])[N:13]1[CH2:14][CH:15]2[CH2:16][c:17]3[cH:18][cH:19][c:20]([S:30][CH2:28][CH3:29])[n:21][c:22]3[N:23]2[CH:24]([CH3:26])[CH2:25]1

Participants

9

Reactant 8

HCID 175AcetateHCID 223AmmoniumHCID 887MethanolHCID 962WaterHCID 8028TetrahydrofuranHCID 8077Diethyl disulfideHCID 87797446Tert-butyl 4-bromo-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylateHCID 178418339Butyllithium

Product 1

HCID 69357223Tert-butyl 4-ethylsulfanyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate

Sources & evidence

ORD record
ord-939bd9c33b3d48a48fe91a007d18abda
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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