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

C26H28ClFN2O4S2 — CID 22597893

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

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid (PubChem CID 22597893) has the molecular formula C26H28ClFN2O4S2 and a molecular weight of 551.11 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid
• PubChem CID: 22597893
• Molecular Formula: C26H28ClFN2O4S2
• Molecular Weight: 551.11 g/mol
• Exact Mass: 550.12
• IUPAC Name: 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2ncc(Cl)c(C(=O)CCC3CCN(CCSc4sccc4F)CC3CC(=O)O)c2c1
• InChI: InChI=1S/C26H28ClFN2O4S2/c1-34-18-3-4-22-19(13-18)25(20(27)14-29-22)23(31)5-2-16-6-8-30(15-17(16)12-24(32)33)9-11-36-26-21(28)7-10-35-26/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,32,33)
• InChIKey: QPVLNEHUQWJILM-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.11
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid (CID 22597893) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid is COc1ccc2ncc(Cl)c(C(=O)CCC3CCN(CCSc4sccc4F)CC3CC(=O)O)c2c1.

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

The InChIKey is QPVLNEHUQWJILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O4S2/c1-34-18-3-4-22-19(13-18)25(20(27)14-29-22)23(31)5-2-16-6-8-30(15-17(16)12-24(32)33)9-11-36-26-21(28)7-10-35-26/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,32,33).

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

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid has a molecular weight of 551.11 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(3-fluorothiophen-2-yl)sulfanylethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 22597893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).