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

C27H27N3O3S — CID 6106511

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

2-(2,4-dimethoxyphenyl)-N-[(E)-1-(5-ethylthiophen-2-yl)propylideneamino]quinoline-4-carboxamide (PubChem CID 6106511) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-N-[(E)-1-(5-ethylthiophen-2-yl)propylideneamino]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2,4-dimethoxyphenyl)-N-[(E)-1-(5-ethylthiophen-2-yl)propylideneamino]quinoline-4-carboxamide
• PubChem CID: 6106511
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: 2-(2,4-dimethoxyphenyl)-N-[(E)-1-(5-ethylthiophen-2-yl)propylideneamino]quinoline-4-carboxamide
• SMILES: CC/C(=N\NC(=O)c1cc(-c2ccc(OC)cc2OC)nc2ccccc12)c1ccc(CC)s1
• InChI: InChI=1S/C27H27N3O3S/c1-5-18-12-14-26(34-18)22(6-2)29-30-27(31)21-16-24(28-23-10-8-7-9-19(21)23)20-13-11-17(32-3)15-25(20)33-4/h7-16H,5-6H2,1-4H3,(H,30,31)/b29-22+
• InChIKey: STDFDSBJLMFNRK-QUPMIFSKSA-N
• XLogP: 6.09
• 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	473.60
LogP ≤ 5	6.09
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 2-(2,4-dimethoxyphenyl)-N-[(E)-1-(5-ethylthiophen-2-yl)propylideneamino]quinoline-4-carboxamide?

The IUPAC name of 2-(2,4-dimethoxyphenyl)-N-[(E)-1-(5-ethylthiophen-2-yl)propylideneamino]quinoline-4-carboxamide (CID 6106511) is 2-(2,4-dimethoxyphenyl)-N-[(E)-1-(5-ethylthiophen-2-yl)propylideneamino]quinoline-4-carboxamide.

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

The canonical SMILES for 2-(2,4-dimethoxyphenyl)-N-[(E)-1-(5-ethylthiophen-2-yl)propylideneamino]quinoline-4-carboxamide is CC/C(=N\NC(=O)c1cc(-c2ccc(OC)cc2OC)nc2ccccc12)c1ccc(CC)s1.

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

The InChIKey is STDFDSBJLMFNRK-QUPMIFSKSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-5-18-12-14-26(34-18)22(6-2)29-30-27(31)21-16-24(28-23-10-8-7-9-19(21)23)20-13-11-17(32-3)15-25(20)33-4/h7-16H,5-6H2,1-4H3,(H,30,31)/b29-22+.

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

2-(2,4-dimethoxyphenyl)-N-[(E)-1-(5-ethylthiophen-2-yl)propylideneamino]quinoline-4-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethoxyphenyl)-N-[(E)-1-(5-ethylthiophen-2-yl)propylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 6106511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).