methyl 5-(phenylmethyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)carbothioylamino]thiophene-3-carboxylate

Systemtic Name: methyl 5-(phenylmethyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)carbothioylamino]thiophene-3-carboxylate Openeye Name: methyl 5-benzyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate CAS Name: 5-(phenylmethyl)-2-[[[4-(2-pyrimidinyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-benzyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[[4-(2-pyrimidyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylic acid methyl ester Formula: C22H23N5O2S2 MolecularWeight: 453.58032

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)N3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C22H23N5O2S2/c1-29-20(28)18-15-17(14-16-6-3-2-4-7-16)31-19(18)25-22(30)27-12-10-26(11-13-27)21-23-8-5-9-24-21/h2-9,15H,10-14H2,1H3,(H,25,30)