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

Systemtic Name: methyl 2-[(4-phenylpiperazin-1-yl)carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(4-phenylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[(4-phenyl-1-piperazinyl)-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(4-phenylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(4-phenylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C21H25N3O2S2 MolecularWeight: 415.5721

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O2S2/c1-26-20(25)18-16-9-5-6-10-17(16)28-19(18)22-21(27)24-13-11-23(12-14-24)15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3,(H,22,27)