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

Systemtic Name: methyl 2-[3-(5-methylpyrazol-1-yl)propylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 5-benzyl-2-[3-(5-methylpyrazol-1-yl)propylcarbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[3-(5-methyl-1-pyrazolyl)propylamino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-benzyl-2-[3-(5-methylpyrazol-1-yl)propylcarbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[3-(5-methylpyrazol-1-yl)propylthiocarbamoylamino]thiophene-3-carboxylic acid methyl ester Formula: C21H24N4O2S2 MolecularWeight: 428.57086

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=NN1CCCNC(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CC1=CC=NN1CCCNC(=S)NC2=C(C=C(S2)CC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C21H24N4O2S2/c1-15-9-11-23-25(15)12-6-10-22-21(28)24-19-18(20(26)27-2)14-17(29-19)13-16-7-4-3-5-8-16/h3-5,7-9,11,14H,6,10,12-13H2,1-2H3,(H2,22,24,28)