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

C26H31FN2O4S2 — CID 69361392

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

2-[4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid (PubChem CID 69361392) has the molecular formula C26H31FN2O4S2 and a molecular weight of 518.68 g/mol. Its IUPAC name is 2-[4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
• PubChem CID: 69361392
• Molecular Formula: C26H31FN2O4S2
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.17
• IUPAC Name: 2-[4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
• SMILES: COc1ccc2ncc(F)c([C@H](O)CCC3CCN(CCSc4cccs4)CC3CC(=O)O)c2c1
• InChI: InChI=1S/C26H31FN2O4S2/c1-33-19-5-6-22-20(14-19)26(21(27)15-28-22)23(30)7-4-17-8-9-29(16-18(17)13-24(31)32)10-12-35-25-3-2-11-34-25/h2-3,5-6,11,14-15,17-18,23,30H,4,7-10,12-13,16H2,1H3,(H,31,32)/t17?,18?,23-/m1/s1
• InChIKey: UWJDJBDNYOMUQH-QPFKGPCDSA-N
• XLogP: 5.46
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid (CID 69361392) is 2-[4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid is COc1ccc2ncc(F)c([C@H](O)CCC3CCN(CCSc4cccs4)CC3CC(=O)O)c2c1.

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

The InChIKey is UWJDJBDNYOMUQH-QPFKGPCDSA-N. The full InChI is InChI=1S/C26H31FN2O4S2/c1-33-19-5-6-22-20(14-19)26(21(27)15-28-22)23(30)7-4-17-8-9-29(16-18(17)13-24(31)32)10-12-35-25-3-2-11-34-25/h2-3,5-6,11,14-15,17-18,23,30H,4,7-10,12-13,16H2,1H3,(H,31,32)/t17?,18?,23-/m1/s1.

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

2-[4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid has a molecular weight of 518.68 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 69361392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).