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

Systemtic Name: ethyl 2-[(1-methylpyrazol-3-yl)methylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[(1-methylpyrazol-3-yl)methylcarbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[(1-methyl-3-pyrazolyl)methylamino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[(1-methylpyrazol-3-yl)methylcarbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[(1-methylpyrazol-3-yl)methylthiocarbamoylamino]thiophene-3-carboxylic acid ethyl ester Formula: C20H22N4O2S2 MolecularWeight: 414.54428

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCC3=NN(C=C3)C

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCC3=NN(C=C3)C

InChI

InChI=1S/C20H22N4O2S2/c1-3-26-19(25)17-12-16(11-14-7-5-4-6-8-14)28-18(17)22-20(27)21-13-15-9-10-24(2)23-15/h4-10,12H,3,11,13H2,1-2H3,(H2,21,22,27)