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

Systemtic Name: ethyl 2-[3-(4-bromanyl-3,5-dimethyl-pyrazol-1-yl)propylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C23H27BrN4O2S2 MolecularWeight: 535.52008

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C23H27BrN4O2S2/c1-4-30-22(29)19-14-18(13-17-9-6-5-7-10-17)32-21(19)26-23(31)25-11-8-12-28-16(3)20(24)15(2)27-28/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H2,25,26,31)