9-[4-(5,5-dimethylhexylsulfonyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one

C25H27NO4S2 — CID 123910794

About 9-[4-(5,5-dimethylhexylsulfonyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one

9-[4-(5,5-dimethylhexylsulfonyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 123910794) has the molecular formula C25H27NO4S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 9-[4-(5,5-dimethylhexylsulfonyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

• Compound Name: 9-[4-(5,5-dimethylhexylsulfonyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
• PubChem CID: 123910794
• Molecular Formula: C25H27NO4S2
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.14
• IUPAC Name: 9-[4-(5,5-dimethylhexylsulfonyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
• SMILES: CC(C)(C)CCCCS(=O)(=O)c1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1
• InChI: InChI=1S/C25H27NO4S2/c1-25(2,3)13-4-5-15-32(29,30)17-8-6-16(7-9-17)21-20(27)11-10-19-22(21)18-12-14-31-23(18)24(28)26-19/h6-12,14,27H,4-5,13,15H2,1-3H3,(H,26,28)
• InChIKey: FUNNEESOJYTEPO-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 87.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(5,5-dimethylhexylsulfonyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one?

The IUPAC name of 9-[4-(5,5-dimethylhexylsulfonyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one (CID 123910794) is 9-[4-(5,5-dimethylhexylsulfonyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one.

What is the SMILES notation for 9-[4-(5,5-dimethylhexylsulfonyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one?

The canonical SMILES for 9-[4-(5,5-dimethylhexylsulfonyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one is CC(C)(C)CCCCS(=O)(=O)c1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1.

What is the InChIKey of 9-[4-(5,5-dimethylhexylsulfonyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one?

The InChIKey is FUNNEESOJYTEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S2/c1-25(2,3)13-4-5-15-32(29,30)17-8-6-16(7-9-17)21-20(27)11-10-19-22(21)18-12-14-31-23(18)24(28)26-19/h6-12,14,27H,4-5,13,15H2,1-3H3,(H,26,28).

What are the key properties of 9-[4-(5,5-dimethylhexylsulfonyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one?

9-[4-(5,5-dimethylhexylsulfonyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 469.63 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(5,5-dimethylhexylsulfonyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 123910794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).