ethyl 2-[3-(3-methylpyrazol-1-yl)propylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: ethyl 2-[3-(3-methylpyrazol-1-yl)propylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[3-(3-methylpyrazol-1-yl)propylcarbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[3-(3-methyl-1-pyrazolyl)propylamino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[3-(3-methylpyrazol-1-yl)propylcarbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[3-(3-methylpyrazol-1-yl)propylthiocarbamoylamino]thiophene-3-carboxylic acid ethyl ester Formula: C22H26N4O2S2 MolecularWeight: 442.59744

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26N4O2S2/c1-3-28-21(27)19-15-18(14-17-8-5-4-6-9-17)30-20(19)24-22(29)23-11-7-12-26-13-10-16(2)25-26/h4-6,8-10,13,15H,3,7,11-12,14H2,1-2H3,(H2,23,24,29)