dimethyl 3-methyl-5-[[1-(phenylmethyl)pyrazol-4-yl]carbamothioylamino]thiophene-2,4-dicarboxylate

Systemtic Name: dimethyl 3-methyl-5-[[1-(phenylmethyl)pyrazol-4-yl]carbamothioylamino]thiophene-2,4-dicarboxylate Openeye Name: dimethyl 5-[(1-benzylpyrazol-4-yl)carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate CAS Name: 3-methyl-5-[[[[1-(phenylmethyl)-4-pyrazolyl]amino]-sulfanylidenemethyl]amino]thiophene-2,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[(1-benzylpyrazol-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate Traditional Name: 5-[(1-benzylpyrazol-4-yl)thiocarbamoylamino]-3-methyl-thiophene-2,4-dicarboxylic acid dimethyl ester Formula: C20H20N4O4S2 MolecularWeight: 444.5272

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)OC)NC(=S)NC2=CN(N=C2)CC3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CC1=C(SC(=C1C(=O)OC)NC(=S)NC2=CN(N=C2)CC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C20H20N4O4S2/c1-12-15(18(25)27-2)17(30-16(12)19(26)28-3)23-20(29)22-14-9-21-24(11-14)10-13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3,(H2,22,23,29)