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

Systemtic Name: methyl 2-[3-(4-bromanyl-3,5-dimethyl-pyrazol-1-yl)propylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methyl-thiophene-3-carboxylate Openeye Name: methyl 2-[3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methyl-thiophene-3-carboxylate CAS Name: 2-[[[3-(4-bromo-3,5-dimethyl-1-pyrazolyl)propylamino]-sulfanylidenemethyl]amino]-5-[diethylamino(oxo)methyl]-4-methyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate Traditional Name: 2-[3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propylthiocarbamoylamino]-5-(diethylcarbamoyl)-4-methyl-thiophene-3-carboxylic acid methyl ester Formula: C21H30BrN5O3S2 MolecularWeight: 544.5286

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C(=O)C1=C(C(=C(S1)NC(=S)NCCCN2C(=C(C(=N2)C)Br)C)C(=O)OC)C

Isomeric SMILES

CCN(CC)C(=O)C1=C(C(=C(S1)NC(=S)NCCCN2C(=C(C(=N2)C)Br)C)C(=O)OC)C

InChI

InChI=1S/C21H30BrN5O3S2/c1-7-26(8-2)19(28)17-12(3)15(20(29)30-6)18(32-17)24-21(31)23-10-9-11-27-14(5)16(22)13(4)25-27/h7-11H2,1-6H3,(H2,23,24,31)