1-[[7-[5-chloro-2-[(3-fluoroazetidin-3-yl)methoxy]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C23H21ClFN3O3S — CID 138610564

About 1-[[7-[5-chloro-2-[(3-fluoroazetidin-3-yl)methoxy]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[5-chloro-2-[(3-fluoroazetidin-3-yl)methoxy]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 138610564) has the molecular formula C23H21ClFN3O3S and a molecular weight of 473.96 g/mol. Its IUPAC name is 1-[[7-[5-chloro-2-[(3-fluoroazetidin-3-yl)methoxy]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[7-[5-chloro-2-[(3-fluoroazetidin-3-yl)methoxy]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 138610564
• Molecular Formula: C23H21ClFN3O3S
• Molecular Weight: 473.96 g/mol
• Exact Mass: 473.10
• IUPAC Name: 1-[[7-[5-chloro-2-[(3-fluoroazetidin-3-yl)methoxy]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OCC1(F)CNC1
• InChI: InChI=1S/C23H21ClFN3O3S/c1-13-6-14(24)7-17(21(13)31-12-23(25)10-26-11-23)16-4-5-27-18-8-15(32-22(16)18)9-28-19(29)2-3-20(28)30/h4-8,26H,2-3,9-12H2,1H3
• InChIKey: LBPLUUDMTWXBMU-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.96
LogP ≤ 5	4.26
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-[5-chloro-2-[(3-fluoroazetidin-3-yl)methoxy]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[7-[5-chloro-2-[(3-fluoroazetidin-3-yl)methoxy]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 138610564) is 1-[[7-[5-chloro-2-[(3-fluoroazetidin-3-yl)methoxy]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

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

The canonical SMILES for 1-[[7-[5-chloro-2-[(3-fluoroazetidin-3-yl)methoxy]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OCC1(F)CNC1.

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

The InChIKey is LBPLUUDMTWXBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O3S/c1-13-6-14(24)7-17(21(13)31-12-23(25)10-26-11-23)16-4-5-27-18-8-15(32-22(16)18)9-28-19(29)2-3-20(28)30/h4-8,26H,2-3,9-12H2,1H3.

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

1-[[7-[5-chloro-2-[(3-fluoroazetidin-3-yl)methoxy]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 473.96 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[5-chloro-2-[(3-fluoroazetidin-3-yl)methoxy]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 138610564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).