3-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C26H25ClN2O3S — CID 159960441

About 3-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 159960441) has the molecular formula C26H25ClN2O3S and a molecular weight of 481.02 g/mol. Its IUPAC name is 3-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 159960441
• Molecular Formula: C26H25ClN2O3S
• Molecular Weight: 481.02 g/mol
• Exact Mass: 480.13
• IUPAC Name: 3-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1OC1CCCCC1
• InChI: InChI=1S/C26H25ClN2O3S/c1-14-9-15(27)10-19(23(14)32-16-5-3-2-4-6-16)18-7-8-28-22-11-17(33-24(18)22)13-29-25(30)20-12-21(20)26(29)31/h7-11,16,20-21H,2-6,12-13H2,1H3
• InChIKey: ZPULIIAZMIJTHP-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.02
LogP ≤ 5	6.14
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-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

The IUPAC name of 3-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 159960441) is 3-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

What is the SMILES notation for 3-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

The canonical SMILES for 3-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1OC1CCCCC1.

What is the InChIKey of 3-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

The InChIKey is ZPULIIAZMIJTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3S/c1-14-9-15(27)10-19(23(14)32-16-5-3-2-4-6-16)18-7-8-28-22-11-17(33-24(18)22)13-29-25(30)20-12-21(20)26(29)31/h7-11,16,20-21H,2-6,12-13H2,1H3.

What are the key properties of 3-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

3-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 481.02 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 159960441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).