methyl 3-chloranyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)carbothioylamino]-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 3-chloranyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)carbothioylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[[4-(2-pyrimidinyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-[[4-(2-pyrimidyl)piperazine-1-carbothioyl]amino]benzothiophene-2-carboxylic acid methyl ester Formula: C19H18ClN5O2S2 MolecularWeight: 447.96152

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)N3CCN(CC3)C4=NC=CC=N4)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)N3CCN(CC3)C4=NC=CC=N4)Cl

InChI

InChI=1S/C19H18ClN5O2S2/c1-27-17(26)16-15(20)13-4-3-12(11-14(13)29-16)23-19(28)25-9-7-24(8-10-25)18-21-5-2-6-22-18/h2-6,11H,7-10H2,1H3,(H,23,28)