4-(1-adamantylsulfanylmethyl)-3-methyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-2-carboxylate

Systemtic Name: 4-(1-adamantylsulfanylmethyl)-3-methyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-2-carboxylate Openeye Name: 4-(1-adamantylsulfanylmethyl)-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-2-carboxylate CAS Name: 4-[(1-adamantylthio)methyl]-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-2-carboxylate IUPAC Name: 4-(1-adamantylsulfanylmethyl)-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-2-carboxylate Traditional Name: 4-[(1-adamantylthio)methyl]-6-keto-3-methyl-7H-thieno[2,3-b]pyridine-2-carboxylate Formula: C20H22NO3S2- MolecularWeight: 388.52358

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC2=C1C(=CC(=O)N2)CSC34CC5CC(C3)CC(C5)C4)C(=O)[O-]

Isomeric SMILES

CC1=C(SC2=C1C(=CC(=O)N2)CSC34CC5CC(C3)CC(C5)C4)C(=O)[O-]

InChI

InChI=1S/C20H23NO3S2/c1-10-16-14(5-15(22)21-18(16)26-17(10)19(23)24)9-25-20-6-11-2-12(7-20)4-13(3-11)8-20/h5,11-13H,2-4,6-9H2,1H3,(H,21,22)(H,23,24)/p-1