2-[1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid

C26H29FN2O4S2 — CID 21113298

About 2-[1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid

2-[1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid (PubChem CID 21113298) has the molecular formula C26H29FN2O4S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid
• PubChem CID: 21113298
• Molecular Formula: C26H29FN2O4S2
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.16
• IUPAC Name: 2-[1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(C(=O)CCC3CCN(CCSc4sccc4F)CC3CC(=O)O)c2c1
• InChI: InChI=1S/C26H29FN2O4S2/c1-33-19-3-4-23-21(15-19)20(6-9-28-23)24(30)5-2-17-7-10-29(16-18(17)14-25(31)32)11-13-35-26-22(27)8-12-34-26/h3-4,6,8-9,12,15,17-18H,2,5,7,10-11,13-14,16H2,1H3,(H,31,32)
• InChIKey: MNTIIOOYIPSPOY-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

Frequently Asked Questions

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

The IUPAC name of 2-[1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid (CID 21113298) is 2-[1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(=O)CCC3CCN(CCSc4sccc4F)CC3CC(=O)O)c2c1.

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

The InChIKey is MNTIIOOYIPSPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4S2/c1-33-19-3-4-23-21(15-19)20(6-9-28-23)24(30)5-2-17-7-10-29(16-18(17)14-25(31)32)11-13-35-26-22(27)8-12-34-26/h3-4,6,8-9,12,15,17-18H,2,5,7,10-11,13-14,16H2,1H3,(H,31,32).

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

2-[1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]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-[1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 21113298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).