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

Systemtic Name: methyl 2-[3-(4-bromanyl-3-methyl-pyrazol-1-yl)propylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C21H23BrN4O2S2 MolecularWeight: 507.46692

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C=C1Br)CCCNC(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CC1=NN(C=C1Br)CCCNC(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C21H23BrN4O2S2/c1-14-18(22)13-26(25-14)10-6-9-23-21(29)24-19-17(20(27)28-2)12-16(30-19)11-15-7-4-3-5-8-15/h3-5,7-8,12-13H,6,9-11H2,1-2H3,(H2,23,24,29)