4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid

C25H28ClFN2O3S2 — CID 22597911

About 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid

4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid (PubChem CID 22597911) has the molecular formula C25H28ClFN2O3S2 and a molecular weight of 523.10 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid
• PubChem CID: 22597911
• Molecular Formula: C25H28ClFN2O3S2
• Molecular Weight: 523.10 g/mol
• Exact Mass: 522.12
• IUPAC Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2ncc(Cl)c(CCCC3CCN(CCSc4ccc(F)s4)CC3C(=O)O)c2c1
• InChI: InChI=1S/C25H28ClFN2O3S2/c1-32-17-5-6-22-19(13-17)18(21(26)14-28-22)4-2-3-16-9-10-29(15-20(16)25(30)31)11-12-33-24-8-7-23(27)34-24/h5-8,13-14,16,20H,2-4,9-12,15H2,1H3,(H,30,31)
• InChIKey: XPNMDAHNFLSJFB-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.10
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid?

The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid (CID 22597911) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid?

The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid is COc1ccc2ncc(Cl)c(CCCC3CCN(CCSc4ccc(F)s4)CC3C(=O)O)c2c1.

What is the InChIKey of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid?

The InChIKey is XPNMDAHNFLSJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN2O3S2/c1-32-17-5-6-22-19(13-17)18(21(26)14-28-22)4-2-3-16-9-10-29(15-20(16)25(30)31)11-12-33-24-8-7-23(27)34-24/h5-8,13-14,16,20H,2-4,9-12,15H2,1H3,(H,30,31).

What are the key properties of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid?

4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid has a molecular weight of 523.10 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 22597911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).