methyl 2-[(4-pyrimidin-2-ylpiperazin-1-yl)carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[(4-pyrimidin-2-ylpiperazin-1-yl)carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[4-(2-pyrimidinyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[4-(2-pyrimidyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C19H23N5O2S2 MolecularWeight: 417.54822

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)N3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)N3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C19H23N5O2S2/c1-26-17(25)15-13-5-2-3-6-14(13)28-16(15)22-19(27)24-11-9-23(10-12-24)18-20-7-4-8-21-18/h4,7-8H,2-3,5-6,9-12H2,1H3,(H,22,27)