3-[[7-[3-ethenyl-2-methyl-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C24H20F3N3O2S — CID 168844249

About 3-[[7-[3-ethenyl-2-methyl-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[3-ethenyl-2-methyl-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 168844249) has the molecular formula C24H20F3N3O2S and a molecular weight of 471.50 g/mol. Its IUPAC name is 3-[[7-[3-ethenyl-2-methyl-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[3-ethenyl-2-methyl-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 168844249
• Molecular Formula: C24H20F3N3O2S
• Molecular Weight: 471.50 g/mol
• Exact Mass: 471.12
• IUPAC Name: 3-[[7-[3-ethenyl-2-methyl-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: C=Cc1c(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)cc(C(F)(F)F)nc1C
• InChI: InChI=1S/C24H20F3N3O2S/c1-5-13-11(2)29-17(24(25,26)27)9-15(13)14-6-7-28-16-8-12(33-20(14)16)10-30-21(31)18-19(22(30)32)23(18,3)4/h5-9,18-19H,1,10H2,2-4H3
• InChIKey: LEKROTYDIONIRR-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 63.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.50
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-ethenyl-2-methyl-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The IUPAC name of 3-[[7-[3-ethenyl-2-methyl-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 168844249) is 3-[[7-[3-ethenyl-2-methyl-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

What is the SMILES notation for 3-[[7-[3-ethenyl-2-methyl-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The canonical SMILES for 3-[[7-[3-ethenyl-2-methyl-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is C=Cc1c(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)cc(C(F)(F)F)nc1C.

What is the InChIKey of 3-[[7-[3-ethenyl-2-methyl-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The InChIKey is LEKROTYDIONIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2S/c1-5-13-11(2)29-17(24(25,26)27)9-15(13)14-6-7-28-16-8-12(33-20(14)16)10-30-21(31)18-19(22(30)32)23(18,3)4/h5-9,18-19H,1,10H2,2-4H3.

What are the key properties of 3-[[7-[3-ethenyl-2-methyl-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

3-[[7-[3-ethenyl-2-methyl-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 471.50 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[3-ethenyl-2-methyl-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 168844249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).