[2-(butan-2-ylamino)-2-oxidanylidene-ethyl] 1-(phenylmethyl)-3-thiophen-2-yl-pyrazole-4-carboxylate

Systemtic Name: [2-(butan-2-ylamino)-2-oxidanylidene-ethyl] 1-(phenylmethyl)-3-thiophen-2-yl-pyrazole-4-carboxylate Openeye Name: [2-oxo-2-(sec-butylamino)ethyl] 1-benzyl-3-(2-thienyl)pyrazole-4-carboxylate CAS Name: 1-(phenylmethyl)-3-thiophen-2-yl-4-pyrazolecarboxylic acid [2-(butan-2-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(butan-2-ylamino)-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate Traditional Name: 1-benzyl-3-(2-thienyl)pyrazole-4-carboxylic acid [2-keto-2-(sec-butylamino)ethyl] ester Formula: C21H23N3O3S MolecularWeight: 397.49062

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC(=O)COC(=O)C1=CN(N=C1C2=CC=CS2)CC3=CC=CC=C3

Isomeric SMILES

CCC(C)NC(=O)COC(=O)C1=CN(N=C1C2=CC=CS2)CC3=CC=CC=C3

InChI

InChI=1S/C21H23N3O3S/c1-3-15(2)22-19(25)14-27-21(26)17-13-24(12-16-8-5-4-6-9-16)23-20(17)18-10-7-11-28-18/h4-11,13,15H,3,12,14H2,1-2H3,(H,22,25)