ethyl 1-(4-methylquinolin-2-yl)-5-(prop-2-enylcarbamothioylamino)pyrazole-4-carboxylate

Systemtic Name: ethyl 1-(4-methylquinolin-2-yl)-5-(prop-2-enylcarbamothioylamino)pyrazole-4-carboxylate Openeye Name: ethyl 5-(allylcarbamothioylamino)-1-(4-methyl-2-quinolyl)pyrazole-4-carboxylate CAS Name: 1-(4-methyl-2-quinolinyl)-5-[[(prop-2-enylamino)-sulfanylidenemethyl]amino]-4-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 1-(4-methylquinolin-2-yl)-5-(prop-2-enylcarbamothioylamino)pyrazole-4-carboxylate Traditional Name: 5-(allylthiocarbamoylamino)-1-(4-methyl-2-quinolyl)pyrazole-4-carboxylic acid ethyl ester Formula: C20H21N5O2S MolecularWeight: 395.47804

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(N=C1)C2=NC3=CC=CC=C3C(=C2)C)NC(=S)NCC=C

Isomeric SMILES

CCOC(=O)C1=C(N(N=C1)C2=NC3=CC=CC=C3C(=C2)C)NC(=S)NCC=C

InChI

InChI=1S/C20H21N5O2S/c1-4-10-21-20(28)24-18-15(19(26)27-5-2)12-22-25(18)17-11-13(3)14-8-6-7-9-16(14)23-17/h4,6-9,11-12H,1,5,10H2,2-3H3,(H2,21,24,28)