1-[[7-[2-(3-azabicyclo[3.1.0]hexan-1-ylmethoxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C25H24ClN3O3S — CID 138610066

About 1-[[7-[2-(3-azabicyclo[3.1.0]hexan-1-ylmethoxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[2-(3-azabicyclo[3.1.0]hexan-1-ylmethoxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 138610066) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is 1-[[7-[2-(3-azabicyclo[3.1.0]hexan-1-ylmethoxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[7-[2-(3-azabicyclo[3.1.0]hexan-1-ylmethoxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 138610066
• Molecular Formula: C25H24ClN3O3S
• Molecular Weight: 482.01 g/mol
• Exact Mass: 481.12
• IUPAC Name: 1-[[7-[2-(3-azabicyclo[3.1.0]hexan-1-ylmethoxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OCC12CNCC1C2
• InChI: InChI=1S/C25H24ClN3O3S/c1-14-6-16(26)7-19(23(14)32-13-25-9-15(25)10-27-12-25)18-4-5-28-20-8-17(33-24(18)20)11-29-21(30)2-3-22(29)31/h4-8,15,27H,2-3,9-13H2,1H3
• InChIKey: UOKDLHFJEADRNL-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.01
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[2-(3-azabicyclo[3.1.0]hexan-1-ylmethoxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[7-[2-(3-azabicyclo[3.1.0]hexan-1-ylmethoxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 138610066) is 1-[[7-[2-(3-azabicyclo[3.1.0]hexan-1-ylmethoxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[7-[2-(3-azabicyclo[3.1.0]hexan-1-ylmethoxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[7-[2-(3-azabicyclo[3.1.0]hexan-1-ylmethoxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OCC12CNCC1C2.

What is the InChIKey of 1-[[7-[2-(3-azabicyclo[3.1.0]hexan-1-ylmethoxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The InChIKey is UOKDLHFJEADRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-14-6-16(26)7-19(23(14)32-13-25-9-15(25)10-27-12-25)18-4-5-28-20-8-17(33-24(18)20)11-29-21(30)2-3-22(29)31/h4-8,15,27H,2-3,9-13H2,1H3.

What are the key properties of 1-[[7-[2-(3-azabicyclo[3.1.0]hexan-1-ylmethoxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

1-[[7-[2-(3-azabicyclo[3.1.0]hexan-1-ylmethoxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 482.01 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[2-(3-azabicyclo[3.1.0]hexan-1-ylmethoxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 138610066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).