5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one

C29H27NO4S — CID 58249507

About 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one

5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one (PubChem CID 58249507) has the molecular formula C29H27NO4S and a molecular weight of 485.61 g/mol. Its IUPAC name is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one.

Molecular Properties

• Compound Name: 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one
• PubChem CID: 58249507
• Molecular Formula: C29H27NO4S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.17
• IUPAC Name: 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one
• SMILES: COc1cc2nccc(Oc3ccc(CC(=S)CC(=O)Cc4ccccc4)c(C)c3)c2cc1OC
• InChI: InChI=1S/C29H27NO4S/c1-19-13-23(34-27-11-12-30-26-18-29(33-3)28(32-2)17-25(26)27)10-9-21(19)15-24(35)16-22(31)14-20-7-5-4-6-8-20/h4-13,17-18H,14-16H2,1-3H3
• InChIKey: OPTSECTXIZYULJ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 57.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one?

The IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one (CID 58249507) is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one.

What is the SMILES notation for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one?

The canonical SMILES for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one is COc1cc2nccc(Oc3ccc(CC(=S)CC(=O)Cc4ccccc4)c(C)c3)c2cc1OC.

What is the InChIKey of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one?

The InChIKey is OPTSECTXIZYULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4S/c1-19-13-23(34-27-11-12-30-26-18-29(33-3)28(32-2)17-25(26)27)10-9-21(19)15-24(35)16-22(31)14-20-7-5-4-6-8-20/h4-13,17-18H,14-16H2,1-3H3.

What are the key properties of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one?

5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one has a molecular weight of 485.61 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]-1-phenyl-4-sulfanylidenepentan-2-one is sourced from PubChem (CID 58249507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).