methyl 6-(1-adamantylmethylcarbamothioylamino)-3-chloranyl-1-benzothiophene-2-carboxylate

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

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NCC34CC5CC(C3)CC(C5)C4)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NCC34CC5CC(C3)CC(C5)C4)Cl

InChI

InChI=1S/C22H25ClN2O2S2/c1-27-20(26)19-18(23)16-3-2-15(7-17(16)29-19)25-21(28)24-11-22-8-12-4-13(9-22)6-14(5-12)10-22/h2-3,7,12-14H,4-6,8-11H2,1H3,(H2,24,25,28)