butyl 4-[[5-[(4-chloranylpyrazol-1-yl)methyl]furan-2-yl]carbonylcarbamothioylamino]benzoate

Systemtic Name: butyl 4-[[5-[(4-chloranylpyrazol-1-yl)methyl]furan-2-yl]carbonylcarbamothioylamino]benzoate Openeye Name: butyl 4-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]carbamothioylamino]benzoate CAS Name: 4-[[[[[5-[(4-chloro-1-pyrazolyl)methyl]-2-furanyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid butyl ester IUPAC Name: butyl 4-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]carbamothioylamino]benzoate Traditional Name: 4-[[5-[(4-chloropyrazol-1-yl)methyl]-2-furoyl]thiocarbamoylamino]benzoic acid butyl ester Formula: C21H21ClN4O4S MolecularWeight: 460.93384

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(O2)CN3C=C(C=N3)Cl

Isomeric SMILES

CCCCOC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(O2)CN3C=C(C=N3)Cl

InChI

InChI=1S/C21H21ClN4O4S/c1-2-3-10-29-20(28)14-4-6-16(7-5-14)24-21(31)25-19(27)18-9-8-17(30-18)13-26-12-15(22)11-23-26/h4-9,11-12H,2-3,10,13H2,1H3,(H2,24,25,27,31)