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

Systemtic Name: ethyl 2-[3-(4-bromanyl-3-methyl-pyrazol-1-yl)propylcarbamothioylamino]-5-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[3-(4-bromo-3-methyl-pyrazol-1-yl)propylcarbamothioylamino]-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[[3-(4-bromo-3-methyl-1-pyrazolyl)propylamino]-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate Traditional Name: 2-[3-(4-bromo-3-methyl-pyrazol-1-yl)propylthiocarbamoylamino]-5-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C21H23BrN4O2S2 MolecularWeight: 507.46692

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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)C)Br

Isomeric SMILES

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

InChI

InChI=1S/C21H23BrN4O2S2/c1-3-28-20(27)16-12-18(15-8-5-4-6-9-15)30-19(16)24-21(29)23-10-7-11-26-13-17(22)14(2)25-26/h4-6,8-9,12-13H,3,7,10-11H2,1-2H3,(H2,23,24,29)