2-[4-[3-(2-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid

C26H29FN2O4S2 — CID 22643953

About 2-[4-[3-(2-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid

2-[4-[3-(2-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid (PubChem CID 22643953) has the molecular formula C26H29FN2O4S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[4-[3-(2-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(2-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
• PubChem CID: 22643953
• Molecular Formula: C26H29FN2O4S2
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.16
• IUPAC Name: 2-[4-[3-(2-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nc(F)cc(C(=O)CCC3CCN(CCSc4cccs4)CC3CC(=O)O)c2c1
• InChI: InChI=1S/C26H29FN2O4S2/c1-33-19-5-6-22-20(14-19)21(15-24(27)28-22)23(30)7-4-17-8-9-29(16-18(17)13-25(31)32)10-12-35-26-3-2-11-34-26/h2-3,5-6,11,14-15,17-18H,4,7-10,12-13,16H2,1H3,(H,31,32)
• InChIKey: YMGKNRYAZWKDTG-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid?

The IUPAC name of 2-[4-[3-(2-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid (CID 22643953) is 2-[4-[3-(2-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-(2-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[4-[3-(2-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid is COc1ccc2nc(F)cc(C(=O)CCC3CCN(CCSc4cccs4)CC3CC(=O)O)c2c1.

What is the InChIKey of 2-[4-[3-(2-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid?

The InChIKey is YMGKNRYAZWKDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4S2/c1-33-19-5-6-22-20(14-19)21(15-24(27)28-22)23(30)7-4-17-8-9-29(16-18(17)13-25(31)32)10-12-35-26-3-2-11-34-26/h2-3,5-6,11,14-15,17-18H,4,7-10,12-13,16H2,1H3,(H,31,32).

What are the key properties of 2-[4-[3-(2-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid?

2-[4-[3-(2-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid has a molecular weight of 516.66 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(2-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 22643953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).