methyl 6-[[1-adamantyl(methyl)carbamothioyl]amino]-3-chloranyl-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 6-[[1-adamantyl(methyl)carbamothioyl]amino]-3-chloranyl-1-benzothiophene-2-carboxylate Openeye Name: methyl 6-[[1-adamantyl(methyl)carbamothioyl]amino]-3-chloro-benzothiophene-2-carboxylate CAS Name: 6-[[[1-adamantyl(methyl)amino]-sulfanylidenemethyl]amino]-3-chloro-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-[[1-adamantyl(methyl)carbamothioyl]amino]-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 6-[[1-adamantyl(methyl)thiocarbamoyl]amino]-3-chloro-benzothiophene-2-carboxylic acid methyl ester Formula: C22H25ClN2O2S2 MolecularWeight: 449.0291

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Descriptors Computed from Structure

Canonical SMILES:

CN(C(=S)NC1=CC2=C(C=C1)C(=C(S2)C(=O)OC)Cl)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CN(C(=S)NC1=CC2=C(C=C1)C(=C(S2)C(=O)OC)Cl)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C22H25ClN2O2S2/c1-25(22-9-12-5-13(10-22)7-14(6-12)11-22)21(28)24-15-3-4-16-17(8-15)29-19(18(16)23)20(26)27-2/h3-4,8,12-14H,5-7,9-11H2,1-2H3,(H,24,28)