4-[2-(1-adamantyl)-5-sulfanylidene-7H-pyrrolo[3,4-b]pyridin-6-yl]benzoic acid

Systemtic Name: 4-[2-(1-adamantyl)-5-sulfanylidene-7H-pyrrolo[3,4-b]pyridin-6-yl]benzoic acid Openeye Name: 4-[2-(1-adamantyl)-5-thioxo-7H-pyrrolo[3,4-b]pyridin-6-yl]benzoic acid CAS Name: 4-[2-(1-adamantyl)-5-sulfanylidene-7H-pyrrolo[3,4-b]pyridin-6-yl]benzoic acid IUPAC Name: 4-[2-(1-adamantyl)-5-sulfanylidene-7H-pyrrolo[3,4-b]pyridin-6-yl]benzoic acid Traditional Name: 4-[2-(1-adamantyl)-5-thioxo-7H-pyrrolo[3,4-b]pyridin-6-yl]benzoic acid Formula: C24H24N2O2S MolecularWeight: 404.52456

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C4=NC5=C(C=C4)C(=S)N(C5)C6=CC=C(C=C6)C(=O)O

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C4=NC5=C(C=C4)C(=S)N(C5)C6=CC=C(C=C6)C(=O)O

InChI

InChI=1S/C24H24N2O2S/c27-23(28)17-1-3-18(4-2-17)26-13-20-19(22(26)29)5-6-21(25-20)24-10-14-7-15(11-24)9-16(8-14)12-24/h1-6,14-16H,7-13H2,(H,27,28)