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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CCCNC(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OC)C)Br

Isomeric SMILES

CC1=C(C(=NN1CCCNC(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OC)C)Br

InChI

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