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

Systemtic Name: methyl 2-[[4-(3-methoxyphenyl)piperazin-1-yl]carbothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[4-(3-methoxyphenyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C22H27N3O3S2 MolecularWeight: 445.59808

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)N2CCN(CC2)C(=S)NC3=C(C4=C(S3)CCCC4)C(=O)OC

Isomeric SMILES

COC1=CC=CC(=C1)N2CCN(CC2)C(=S)NC3=C(C4=C(S3)CCCC4)C(=O)OC

InChI

InChI=1S/C22H27N3O3S2/c1-27-16-7-5-6-15(14-16)24-10-12-25(13-11-24)22(29)23-20-19(21(26)28-2)17-8-3-4-9-18(17)30-20/h5-7,14H,3-4,8-13H2,1-2H3,(H,23,29)