ethyl 2-[2-(4-bromanylpyrazol-1-yl)ethylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: ethyl 2-[2-(4-bromanylpyrazol-1-yl)ethylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[2-(4-bromo-1-pyrazolyl)ethylamino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[2-(4-bromopyrazol-1-yl)ethylthiocarbamoylamino]thiophene-3-carboxylic acid ethyl ester Formula: C20H21BrN4O2S2 MolecularWeight: 493.44034

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCCN3C=C(C=N3)Br

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCCN3C=C(C=N3)Br

InChI

InChI=1S/C20H21BrN4O2S2/c1-2-27-19(26)17-11-16(10-14-6-4-3-5-7-14)29-18(17)24-20(28)22-8-9-25-13-15(21)12-23-25/h3-7,11-13H,2,8-10H2,1H3,(H2,22,24,28)