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

Systemtic Name: ethyl 2-[3-(4-bromanyl-3-methyl-pyrazol-1-yl)propylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[3-(4-bromo-3-methyl-pyrazol-1-yl)propylcarbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[3-(4-bromo-3-methyl-1-pyrazolyl)propylamino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[3-(4-bromo-3-methyl-pyrazol-1-yl)propylthiocarbamoylamino]thiophene-3-carboxylic acid ethyl ester Formula: C22H25BrN4O2S2 MolecularWeight: 521.4935

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCCCN3C=C(C(=N3)C)Br

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCCCN3C=C(C(=N3)C)Br

InChI

InChI=1S/C22H25BrN4O2S2/c1-3-29-21(28)18-13-17(12-16-8-5-4-6-9-16)31-20(18)25-22(30)24-10-7-11-27-14-19(23)15(2)26-27/h4-6,8-9,13-14H,3,7,10-12H2,1-2H3,(H2,24,25,30)