N-[1-(5-chlorothiophen-2-yl)butylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide

C26H24ClN3O3S — CID 4602945

About N-[1-(5-chlorothiophen-2-yl)butylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide

N-[1-(5-chlorothiophen-2-yl)butylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide (PubChem CID 4602945) has the molecular formula C26H24ClN3O3S and a molecular weight of 494.02 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)butylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(5-chlorothiophen-2-yl)butylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
• PubChem CID: 4602945
• Molecular Formula: C26H24ClN3O3S
• Molecular Weight: 494.02 g/mol
• Exact Mass: 493.12
• IUPAC Name: N-[1-(5-chlorothiophen-2-yl)butylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
• SMILES: CCCC(=NNC(=O)c1cc(-c2ccc(OC)cc2OC)nc2ccccc12)c1ccc(Cl)s1
• InChI: InChI=1S/C26H24ClN3O3S/c1-4-7-21(24-12-13-25(27)34-24)29-30-26(31)19-15-22(28-20-9-6-5-8-17(19)20)18-11-10-16(32-2)14-23(18)33-3/h5-6,8-15H,4,7H2,1-3H3,(H,30,31)
• InChIKey: JLCHUEYCCMWZGQ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.02
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)butylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide?

The IUPAC name of N-[1-(5-chlorothiophen-2-yl)butylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide (CID 4602945) is N-[1-(5-chlorothiophen-2-yl)butylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide.

What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)butylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide?

The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)butylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide is CCCC(=NNC(=O)c1cc(-c2ccc(OC)cc2OC)nc2ccccc12)c1ccc(Cl)s1.

What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)butylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide?

The InChIKey is JLCHUEYCCMWZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3S/c1-4-7-21(24-12-13-25(27)34-24)29-30-26(31)19-15-22(28-20-9-6-5-8-17(19)20)18-11-10-16(32-2)14-23(18)33-3/h5-6,8-15H,4,7H2,1-3H3,(H,30,31).

What are the key properties of N-[1-(5-chlorothiophen-2-yl)butylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide?

N-[1-(5-chlorothiophen-2-yl)butylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 494.02 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-chlorothiophen-2-yl)butylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 4602945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).