Acetic Acid → Methyl 4-{[cyclopentyl(3-methyl-1-benzothiophen-2-yl)methyl]amino}benzoate

HRID 94424Notes

Reaction equation

HRID 94424 reaction equation
[C:29](=[O:30])([O-:31])[OH:32].[C:34]([BH3-:35])#[N:36].[CH2:52]([Cl:53])[Cl:54].[CH3:48][C:49](=[O:50])[OH:51].[CH3:55][CH2:56][N:57]([CH2:58][CH3:59])[CH2:60][CH3:61].[CH:1]1([C:6](=[O:7])[c:8]2[s:9][c:10]3[c:11]([c:12]2[CH3:13])[cH:14][cH:15][cH:16][cH:17]3)[CH2:2][CH2:3][CH2:4][CH2:5]1.[Cl-:43].[Cl-:45].[Cl-:46].[Cl-:47].[NH2:18][c:19]1[cH:20][cH:21][c:22]([C:23](=[O:24])[O:25][CH3:26])[cH:27][cH:28]1.[Na+:33].[Na+:37].[O:38]1[CH2:39][CH2:40][CH2:41][CH2:42]1.[Ti+4:44]>>[CH:1]1([CH:6]([c:8]2[s:9][c:10]3[c:11]([c:12]2[CH3:13])[cH:14][cH:15][cH:16][cH:17]3)[NH:18][c:19]2[cH:20][cH:21][c:22]([C:23](=[O:24])[O:25][CH3:26])[cH:27][cH:28]2)[CH2:2][CH2:3][CH2:4][CH2:5]1

Participants

12

Reactant 11

HCID 176Acetic AcidHCID 312Chloride4×HCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 6344DichloromethaneHCID 8028TetrahydrofuranHCID 8471TriethylamineHCID 12082Methyl 4-aminobenzoateHCID 114942Titanium cation (4+)HCID 498716Cyano-borohydrideHCID 66777325Cyclopentyl(3-methyl-1-benzothiophen-2-yl)methanone

Product 1

HCID 66778514Methyl 4-{[cyclopentyl(3-methyl-1-benzothiophen-2-yl)methyl]amino}benzoate

Sources & evidence

ORD record
ord-ea052d936afa4be4ae03ffe124112703
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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