ethyl 2-[3-(4-bromanylpyrazol-1-yl)propylcarbamothioylamino]-5-phenyl-thiophene-3-carboxylate

Systemtic Name: ethyl 2-[3-(4-bromanylpyrazol-1-yl)propylcarbamothioylamino]-5-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[[3-(4-bromo-1-pyrazolyl)propylamino]-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate Traditional Name: 2-[3-(4-bromopyrazol-1-yl)propylthiocarbamoylamino]-5-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C20H21BrN4O2S2 MolecularWeight: 493.44034

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)NCCCN3C=C(C=N3)Br

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)NCCCN3C=C(C=N3)Br

InChI

InChI=1S/C20H21BrN4O2S2/c1-2-27-19(26)16-11-17(14-7-4-3-5-8-14)29-18(16)24-20(28)22-9-6-10-25-13-15(21)12-23-25/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H2,22,24,28)