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

Systemtic Name: methyl 6-[1-(1-adamantyl)ethylcarbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate Openeye Name: methyl 6-[1-(1-adamantyl)ethylcarbamothioylamino]-3-chloro-benzothiophene-2-carboxylate CAS Name: 6-[[[1-(1-adamantyl)ethylamino]-sulfanylidenemethyl]amino]-3-chloro-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-[1-(1-adamantyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 6-[1-(1-adamantyl)ethylthiocarbamoylamino]-3-chloro-benzothiophene-2-carboxylic acid methyl ester Formula: C23H27ClN2O2S2 MolecularWeight: 463.05568

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Descriptors Computed from Structure

Canonical SMILES:

CC(C12CC3CC(C1)CC(C3)C2)NC(=S)NC4=CC5=C(C=C4)C(=C(S5)C(=O)OC)Cl

Isomeric SMILES

CC(C12CC3CC(C1)CC(C3)C2)NC(=S)NC4=CC5=C(C=C4)C(=C(S5)C(=O)OC)Cl

InChI

InChI=1S/C23H27ClN2O2S2/c1-12(23-9-13-5-14(10-23)7-15(6-13)11-23)25-22(29)26-16-3-4-17-18(8-16)30-20(19(17)24)21(27)28-2/h3-4,8,12-15H,5-7,9-11H2,1-2H3,(H2,25,26,29)