methyl 6-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 6-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate Openeye Name: methyl 6-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-3-chloro-benzothiophene-2-carboxylate CAS Name: 6-[[[[1-(1-adamantyl)-3-pyrazolyl]amino]-sulfanylidenemethyl]amino]-3-chloro-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 6-[[1-(1-adamantyl)pyrazol-3-yl]thiocarbamoylamino]-3-chloro-benzothiophene-2-carboxylic acid methyl ester Formula: C24H25ClN4O2S2 MolecularWeight: 501.0639

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NC3=NN(C=C3)C45CC6CC(C4)CC(C6)C5)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NC3=NN(C=C3)C45CC6CC(C4)CC(C6)C5)Cl

InChI

InChI=1S/C24H25ClN4O2S2/c1-31-22(30)21-20(25)17-3-2-16(9-18(17)33-21)26-23(32)27-19-4-5-29(28-19)24-10-13-6-14(11-24)8-15(7-13)12-24/h2-5,9,13-15H,6-8,10-12H2,1H3,(H2,26,27,28,32)