3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-methyl-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride

Systemtic Name: 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-methyl-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride Openeye Name: 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-methyl-1H-benzothiopheno[3,2-d]pyrimidin-1-ium-2,4-dione chloride CAS Name: 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-methyl-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride IUPAC Name: 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-methyl-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride Traditional Name: 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenz[e]isoindol-2-yl]ethyl]-8-methyl-1H-benzothiopheno[3,2-d]pyrimidin-1-ium-2,4-quinone chloride Formula: C26H28ClN3O3S MolecularWeight: 498.03682

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)SC3=C2[NH2+]C(=O)N(C3=O)CCN4CC5CCC6=C(C5C4)C=CC=C6OC.[Cl-]

Isomeric SMILES

CC1=CC2=C(C=C1)SC3=C2[NH2+]C(=O)N(C3=O)CCN4C[C@@H]5CCC6=C([C@@H]5C4)C=CC=C6OC.[Cl-]

InChI

InChI=1S/C26H27N3O3S.ClH/c1-15-6-9-22-19(12-15)23-24(33-22)25(30)29(26(31)27-23)11-10-28-13-16-7-8-18-17(20(16)14-28)4-3-5-21(18)32-2;/h3-6,9,12,16,20H,7-8,10-11,13-14H2,1-2H3,(H,27,31);1H/t16-,20+;/m0./s1