N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide

C25H22BrN3O3S — CID 3452259

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

N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide (PubChem CID 3452259) has the molecular formula C25H22BrN3O3S and a molecular weight of 524.44 g/mol. Its IUPAC name is N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
• PubChem CID: 3452259
• Molecular Formula: C25H22BrN3O3S
• Molecular Weight: 524.44 g/mol
• Exact Mass: 523.06
• IUPAC Name: N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
• SMILES: CCC(=NNC(=O)c1cc(-c2ccc(OC)cc2OC)nc2ccccc12)c1ccc(Br)s1
• InChI: InChI=1S/C25H22BrN3O3S/c1-4-19(23-11-12-24(26)33-23)28-29-25(30)18-14-21(27-20-8-6-5-7-16(18)20)17-10-9-15(31-2)13-22(17)32-3/h5-14H,4H2,1-3H3,(H,29,30)
• InChIKey: CPNASVFNPMXPAD-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.44
LogP ≤ 5	6.29
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-bromothiophen-2-yl)propylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide?

The IUPAC name of N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide (CID 3452259) is N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide.

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

The canonical SMILES for N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide is CCC(=NNC(=O)c1cc(-c2ccc(OC)cc2OC)nc2ccccc12)c1ccc(Br)s1.

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

The InChIKey is CPNASVFNPMXPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O3S/c1-4-19(23-11-12-24(26)33-23)28-29-25(30)18-14-21(27-20-8-6-5-7-16(18)20)17-10-9-15(31-2)13-22(17)32-3/h5-14H,4H2,1-3H3,(H,29,30).

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

N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 524.44 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-bromothiophen-2-yl)propylideneamino]-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 3452259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).