dimethyl 3-methyl-5-[(4-phenethylpiperazin-1-yl)carbothioylamino]thiophene-2,4-dicarboxylate

Systemtic Name: dimethyl 3-methyl-5-[(4-phenethylpiperazin-1-yl)carbothioylamino]thiophene-2,4-dicarboxylate Openeye Name: dimethyl 3-methyl-5-[(4-phenethylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate CAS Name: 3-methyl-5-[[(4-phenethyl-1-piperazinyl)-sulfanylidenemethyl]amino]thiophene-2,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 3-methyl-5-[(4-phenethylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate Traditional Name: 3-methyl-5-[(4-phenethylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylic acid dimethyl ester Formula: C22H27N3O4S2 MolecularWeight: 461.59748

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)CCC3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)CCC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C22H27N3O4S2/c1-15-17(20(26)28-2)19(31-18(15)21(27)29-3)23-22(30)25-13-11-24(12-14-25)10-9-16-7-5-4-6-8-16/h4-8H,9-14H2,1-3H3,(H,23,30)