CHEBI:106016 - 2-[[[[(1-ethyl-4-pyrazolyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylic acid methyl ester

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ChEBI Name 2-[[[[(1-ethyl-4-pyrazolyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylic acid methyl ester
ChEBI ID CHEBI:106016
Stars This entity has been manually annotated by a third party.
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Formula C19H24N4O3S2
Net Charge 0
Average Mass 420.552
Monoisotopic Mass 420.12898
InChI InChI=1S/C19H24N4O3S2/c1-3-23-11-12(10-20-23)16(24)21-19(27)22-17-15(18(25)26-2)13-8-6-4-5-7-9-14(13)28-17/h10-11H,3-9H2,1-2H3,(H2,21,22,24,27)
InChIKey DTVRPXOVDRDBKJ-UHFFFAOYSA-N
SMILES CCN1C=C(C=N1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCCCC3)C(=O)OC
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 2-[[[[(1-ethyl-4-pyrazolyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylic acid methyl ester (CHEBI:106016) is a thiophenecarboxylic acid (CHEBI:48436)
Manual Xref Database
LSM-17377 LINCS
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