CHEBI:145510 - (S)-tolpyralate

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ChEBI Name (S)-tolpyralate
ChEBI ID CHEBI:145510
ChEBI ASCII Name (S)-tolpyralate
Definition A 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate that has S-configuration.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C21H28N2O9S
Net Charge 0
Average Mass 484.520
Monoisotopic Mass 484.15155
InChI InChI=1S/C21H28N2O9S/c1-7-23-20(31-14(3)32-21(25)29-5)16(12-22-23)18(24)15-8-9-17(33(6,26)27)19(13(15)2)30-11-10-28-4/h8-9,12,14H,7,10-11H2,1-6H3/t14-/m0/s1
InChIKey GHLCSCRDVVEUQD-AWEZNQCLSA-N
SMILES C=1C(=C(C(=C(C1)C(=O)C=2C=NN(C2O[C@@H](OC(OC)=O)C)CC)C)OCCOC)S(C)(=O)=O
Roles Classification
Application(s): proherbicide
A compound that, on administration, must undergo chemical conversion by biochemical (enzymatic), chemical (possibly following an enzymatic step), or physical (e.g. photochemical) activation processes before becoming the pharmacologically active herbicide for which it is a proherbicide.
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ChEBI Ontology
Outgoing (S)-tolpyralate (CHEBI:145510) has role proherbicide (CHEBI:136646)
(S)-tolpyralate (CHEBI:145510) is a 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate (CHEBI:145511)
(S)-tolpyralate (CHEBI:145510) is enantiomer of (R)-tolpyralate (CHEBI:145509)
Incoming tolpyralate (CHEBI:145506) has part (S)-tolpyralate (CHEBI:145510)
(R)-tolpyralate (CHEBI:145509) is enantiomer of (S)-tolpyralate (CHEBI:145510)
IUPAC Name
(1S)-1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate
Last Modified
26 November 2019