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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CCCNC(=S)NC2=C(C=C(S2)C3=CC=CC=C3)C(=O)OC)C)Br

Isomeric SMILES

CC1=C(C(=NN1CCCNC(=S)NC2=C(C=C(S2)C3=CC=CC=C3)C(=O)OC)C)Br

InChI

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