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

Systemtic Name: methyl 6-[[4-(2-adamantyl)piperazin-1-yl]carbothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate Openeye Name: methyl 6-[[4-(2-adamantyl)piperazine-1-carbothioyl]amino]-3-chloro-benzothiophene-2-carboxylate CAS Name: 6-[[[4-(2-adamantyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-3-chloro-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-[[4-(2-adamantyl)piperazine-1-carbothioyl]amino]-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 6-[[4-(2-adamantyl)piperazine-1-carbothioyl]amino]-3-chloro-benzothiophene-2-carboxylic acid methyl ester Formula: C25H30ClN3O2S2 MolecularWeight: 504.1076

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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)C4C5CC6CC(C5)CC4C6)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)N3CCN(CC3)C4C5CC6CC(C5)CC4C6)Cl

InChI

InChI=1S/C25H30ClN3O2S2/c1-31-24(30)23-21(26)19-3-2-18(13-20(19)33-23)27-25(32)29-6-4-28(5-7-29)22-16-9-14-8-15(11-16)12-17(22)10-14/h2-3,13-17,22H,4-12H2,1H3,(H,27,32)