3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-bis(oxidanylidene)-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-7-carbonitrile chloride

Systemtic Name: 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-bis(oxidanylidene)-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-7-carbonitrile chloride Openeye Name: 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-benzothiopheno[3,2-d]pyrimidin-1-ium-7-carbonitrile chloride CAS Name: 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-7-carbonitrile chloride IUPAC Name: 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-7-carbonitrile chloride Traditional Name: 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenz[e]isoindol-2-yl]ethyl]-2,4-diketo-1H-benzothiopheno[3,2-d]pyrimidin-1-ium-7-carbonitrile chloride Formula: C26H25ClN4O3S MolecularWeight: 509.0197

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC2=C1CCC3C2CN(C3)CCN4C(=O)C5=C(C6=C(S5)C=C(C=C6)C#N)[NH2+]C4=O.[Cl-]

Isomeric SMILES

COC1=CC=CC2=C1CC[C@@H]3[C@H]2CN(C3)CCN4C(=O)C5=C(C6=C(S5)C=C(C=C6)C#N)[NH2+]C4=O.[Cl-]

InChI

InChI=1S/C26H24N4O3S.ClH/c1-33-21-4-2-3-17-18(21)8-6-16-13-29(14-20(16)17)9-10-30-25(31)24-23(28-26(30)32)19-7-5-15(12-27)11-22(19)34-24;/h2-5,7,11,16,20H,6,8-10,13-14H2,1H3,(H,28,32);1H/t16-,20+;/m0./s1