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

C26H31FN2O3S2 — CID 10278774

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

2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-3-yl]acetic acid (PubChem CID 10278774) has the molecular formula C26H31FN2O3S2 and a molecular weight of 502.68 g/mol. Its IUPAC name is 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-3-yl]acetic acid
• PubChem CID: 10278774
• Molecular Formula: C26H31FN2O3S2
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.18
• IUPAC Name: 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-3-yl]acetic acid
• SMILES: COc1ccc2ncc(F)c(CCCC3CCN(CCSc4ccsc4)CC3CC(=O)O)c2c1
• InChI: InChI=1S/C26H31FN2O3S2/c1-32-20-5-6-25-23(14-20)22(24(27)15-28-25)4-2-3-18-7-9-29(16-19(18)13-26(30)31)10-12-34-21-8-11-33-17-21/h5-6,8,11,14-15,17-19H,2-4,7,9-10,12-13,16H2,1H3,(H,30,31)
• InChIKey: MJEXBQZCLLDYHF-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-3-yl]acetic acid (CID 10278774) is 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-3-yl]acetic acid is COc1ccc2ncc(F)c(CCCC3CCN(CCSc4ccsc4)CC3CC(=O)O)c2c1.

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

The InChIKey is MJEXBQZCLLDYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O3S2/c1-32-20-5-6-25-23(14-20)22(24(27)15-28-25)4-2-3-18-7-9-29(16-19(18)13-26(30)31)10-12-34-21-8-11-33-17-21/h5-6,8,11,14-15,17-19H,2-4,7,9-10,12-13,16H2,1H3,(H,30,31).

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

2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-3-yl]acetic acid has a molecular weight of 502.68 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 10278774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).