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

Systemtic Name: methyl 6-(2-adamantylcarbamothioylamino)-3-chloranyl-1-benzothiophene-2-carboxylate Openeye Name: methyl 6-(2-adamantylcarbamothioylamino)-3-chloro-benzothiophene-2-carboxylate CAS Name: 6-[[(2-adamantylamino)-sulfanylidenemethyl]amino]-3-chloro-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-(2-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 6-(2-adamantylthiocarbamoylamino)-3-chloro-benzothiophene-2-carboxylic acid methyl ester Formula: C21H23ClN2O2S2 MolecularWeight: 435.00252

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NC3C4CC5CC(C4)CC3C5)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NC3C4CC5CC(C4)CC3C5)Cl

InChI

InChI=1S/C21H23ClN2O2S2/c1-26-20(25)19-17(22)15-3-2-14(9-16(15)28-19)23-21(27)24-18-12-5-10-4-11(7-12)8-13(18)6-10/h2-3,9-13,18H,4-8H2,1H3,(H2,23,24,27)