2-methyl-2-[4-(3-methyl-8-quinolin-3-yloxy-2-sulfanylideneimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile

C30H23N5OS — CID 152759432

About 2-methyl-2-[4-(3-methyl-8-quinolin-3-yloxy-2-sulfanylideneimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile

2-methyl-2-[4-(3-methyl-8-quinolin-3-yloxy-2-sulfanylideneimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile (PubChem CID 152759432) has the molecular formula C30H23N5OS and a molecular weight of 501.62 g/mol. Its IUPAC name is 2-methyl-2-[4-(3-methyl-8-quinolin-3-yloxy-2-sulfanylideneimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[4-(3-methyl-8-quinolin-3-yloxy-2-sulfanylideneimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile
• PubChem CID: 152759432
• Molecular Formula: C30H23N5OS
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.16
• IUPAC Name: 2-methyl-2-[4-(3-methyl-8-quinolin-3-yloxy-2-sulfanylideneimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile
• SMILES: Cn1c(=S)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(Oc4cnc5ccccc5c4)ccc3ncc21
• InChI: InChI=1S/C30H23N5OS/c1-30(2,18-31)20-8-10-21(11-9-20)35-28-24-15-22(12-13-26(24)33-17-27(28)34(3)29(35)37)36-23-14-19-6-4-5-7-25(19)32-16-23/h4-17H,1-3H3
• InChIKey: LKZYNSJOPZDHRI-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 68.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(3-methyl-8-quinolin-3-yloxy-2-sulfanylideneimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile?

The IUPAC name of 2-methyl-2-[4-(3-methyl-8-quinolin-3-yloxy-2-sulfanylideneimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile (CID 152759432) is 2-methyl-2-[4-(3-methyl-8-quinolin-3-yloxy-2-sulfanylideneimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile.

What is the SMILES notation for 2-methyl-2-[4-(3-methyl-8-quinolin-3-yloxy-2-sulfanylideneimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile?

The canonical SMILES for 2-methyl-2-[4-(3-methyl-8-quinolin-3-yloxy-2-sulfanylideneimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile is Cn1c(=S)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(Oc4cnc5ccccc5c4)ccc3ncc21.

What is the InChIKey of 2-methyl-2-[4-(3-methyl-8-quinolin-3-yloxy-2-sulfanylideneimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile?

The InChIKey is LKZYNSJOPZDHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5OS/c1-30(2,18-31)20-8-10-21(11-9-20)35-28-24-15-22(12-13-26(24)33-17-27(28)34(3)29(35)37)36-23-14-19-6-4-5-7-25(19)32-16-23/h4-17H,1-3H3.

What are the key properties of 2-methyl-2-[4-(3-methyl-8-quinolin-3-yloxy-2-sulfanylideneimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile?

2-methyl-2-[4-(3-methyl-8-quinolin-3-yloxy-2-sulfanylideneimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile has a molecular weight of 501.62 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-(3-methyl-8-quinolin-3-yloxy-2-sulfanylideneimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile is sourced from PubChem (CID 152759432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).