1-[[7-[5-chloro-2-[(1R,2S)-2-(fluoromethyl)cyclopentyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C25H24ClFN2O3S — CID 159736050

About 1-[[7-[5-chloro-2-[(1R,2S)-2-(fluoromethyl)cyclopentyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[5-chloro-2-[(1R,2S)-2-(fluoromethyl)cyclopentyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 159736050) has the molecular formula C25H24ClFN2O3S and a molecular weight of 487.00 g/mol. Its IUPAC name is 1-[[7-[5-chloro-2-[(1R,2S)-2-(fluoromethyl)cyclopentyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[7-[5-chloro-2-[(1R,2S)-2-(fluoromethyl)cyclopentyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 159736050
• Molecular Formula: C25H24ClFN2O3S
• Molecular Weight: 487.00 g/mol
• Exact Mass: 486.12
• IUPAC Name: 1-[[7-[5-chloro-2-[(1R,2S)-2-(fluoromethyl)cyclopentyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@@H]1CCC[C@@H]1CF
• InChI: InChI=1S/C25H24ClFN2O3S/c1-14-9-16(26)10-19(24(14)32-21-4-2-3-15(21)12-27)18-7-8-28-20-11-17(33-25(18)20)13-29-22(30)5-6-23(29)31/h7-11,15,21H,2-6,12-13H2,1H3/t15-,21-/m1/s1
• InChIKey: PDKBRDPSDXTFEW-QVKFZJNVSA-N
• XLogP: 6.09
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.00
LogP ≤ 5	6.09
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 1-[[7-[5-chloro-2-[(1R,2S)-2-(fluoromethyl)cyclopentyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[7-[5-chloro-2-[(1R,2S)-2-(fluoromethyl)cyclopentyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 159736050) is 1-[[7-[5-chloro-2-[(1R,2S)-2-(fluoromethyl)cyclopentyl]oxy-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-[(1R,2S)-2-(fluoromethyl)cyclopentyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[7-[5-chloro-2-[(1R,2S)-2-(fluoromethyl)cyclopentyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@@H]1CCC[C@@H]1CF.

What is the InChIKey of 1-[[7-[5-chloro-2-[(1R,2S)-2-(fluoromethyl)cyclopentyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The InChIKey is PDKBRDPSDXTFEW-QVKFZJNVSA-N. The full InChI is InChI=1S/C25H24ClFN2O3S/c1-14-9-16(26)10-19(24(14)32-21-4-2-3-15(21)12-27)18-7-8-28-20-11-17(33-25(18)20)13-29-22(30)5-6-23(29)31/h7-11,15,21H,2-6,12-13H2,1H3/t15-,21-/m1/s1.

What are the key properties of 1-[[7-[5-chloro-2-[(1R,2S)-2-(fluoromethyl)cyclopentyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

1-[[7-[5-chloro-2-[(1R,2S)-2-(fluoromethyl)cyclopentyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 487.00 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[5-chloro-2-[(1R,2S)-2-(fluoromethyl)cyclopentyl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 159736050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).