2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-1,2,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-1,5,6-trimethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile

C72H76N8O5S — CID 160735704

About 2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-1,2,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-1,5,6-trimethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile

2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-1,2,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-1,5,6-trimethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile (PubChem CID 160735704) has the molecular formula C72H76N8O5S and a molecular weight of 1165.52 g/mol. Its IUPAC name is 2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-1,2,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-1,5,6-trimethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-1,2,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-1,5,6-trimethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
• PubChem CID: 160735704
• Molecular Formula: C72H76N8O5S
• Molecular Weight: 1165.52 g/mol
• Exact Mass: 1164.57
• IUPAC Name: 2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-1,2,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-1,5,6-trimethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
• SMILES: C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2C(=O)NC[C@@H]2C[C@@H]1C.C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2C(=O)OC[C@@H]2C[C@@H]1C.C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2CS(=O)(=O)N(C)[C@H]2C[C@@H]1C
• InChI: InChI=1S/C24H27N3O2S.C24H25N3O.C24H24N2O2/c1-16-12-24-23(15-30(28,29)27(24)3)21(17(16)2)11-10-20-9-8-19(14-26-20)22-7-5-4-6-18(22)13-25;1-15-11-19-14-27-24(28)23(19)21(16(15)2)10-9-20-8-7-18(13-26-20)22-6-4-3-5-17(22)12-25;1-15-11-19-14-28-24(27)23(19)21(16(15)2)10-9-20-8-7-18(13-26-20)22-6-4-3-5-17(22)12-25/h4-11,14,16-17,21,23-24H,12,15H2,1-3H3;3-10,13,15-16,19,21,23H,11,14H2,1-2H3,(H,27,28);3-10,13,15-16,19,21,23H,11,14H2,1-2H3/b11-10+;2*10-9+/t16-,17+,21-,23+,24-;2*15-,16+,19-,21-,23+/m000/s1
• InChIKey: RUXODQQEYBZJIJ-IMAPIEFISA-N
• XLogP: 13.19
• TPSA: 202.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.52
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-1,2,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-1,5,6-trimethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile?

The IUPAC name of 2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-1,2,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-1,5,6-trimethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile (CID 160735704) is 2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-1,2,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-1,5,6-trimethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile.

What is the SMILES notation for 2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-1,2,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-1,5,6-trimethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile?

The canonical SMILES for 2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-1,2,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-1,5,6-trimethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile is C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2C(=O)NC[C@@H]2C[C@@H]1C.C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2C(=O)OC[C@@H]2C[C@@H]1C.C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2CS(=O)(=O)N(C)[C@H]2C[C@@H]1C.

What is the InChIKey of 2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-1,2,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-1,5,6-trimethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile?

The InChIKey is RUXODQQEYBZJIJ-IMAPIEFISA-N. The full InChI is InChI=1S/C24H27N3O2S.C24H25N3O.C24H24N2O2/c1-16-12-24-23(15-30(28,29)27(24)3)21(17(16)2)11-10-20-9-8-19(14-26-20)22-7-5-4-6-18(22)13-25;1-15-11-19-14-27-24(28)23(19)21(16(15)2)10-9-20-8-7-18(13-26-20)22-6-4-3-5-17(22)12-25;1-15-11-19-14-28-24(27)23(19)21(16(15)2)10-9-20-8-7-18(13-26-20)22-6-4-3-5-17(22)12-25/h4-11,14,16-17,21,23-24H,12,15H2,1-3H3;3-10,13,15-16,19,21,23H,11,14H2,1-2H3,(H,27,28);3-10,13,15-16,19,21,23H,11,14H2,1-2H3/b11-10+;2*10-9+/t16-,17+,21-,23+,24-;2*15-,16+,19-,21-,23+/m000/s1.

What are the key properties of 2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-1,2,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-1,5,6-trimethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile?

2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-1,2,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-1,5,6-trimethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile has a molecular weight of 1165.52 g/mol, XLogP of 13.19, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aS,4S,5R,6S,7aR)-5,6-dimethyl-3-oxo-1,2,3a,4,5,6,7,7a-octahydroisoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile;2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-1,5,6-trimethyl-2,2-dioxo-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 160735704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).