3-[1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

C27H33ClN2O4S2 — CID 70174294

About 3-[1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

3-[1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70174294) has the molecular formula C27H33ClN2O4S2 and a molecular weight of 549.16 g/mol. Its IUPAC name is 3-[1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70174294
• Molecular Formula: C27H33ClN2O4S2
• Molecular Weight: 549.16 g/mol
• Exact Mass: 548.16
• IUPAC Name: 3-[1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CCSc4sccc4Cl)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C27H33ClN2O4S2/c1-34-20-4-5-24-22(16-20)21(8-11-29-24)25(31)6-2-18-9-12-30(17-19(18)3-7-26(32)33)13-15-36-27-23(28)10-14-35-27/h4-5,8,10-11,14,16,18-19,25,31H,2-3,6-7,9,12-13,15,17H2,1H3,(H,32,33)/t18?,19?,25-/m0/s1
• InChIKey: VZEHBSIMXUQIBL-BRVOVERQSA-N
• XLogP: 6.37
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.16
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70174294) is 3-[1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCSc4sccc4Cl)CC3CCC(=O)O)c2c1.

What is the InChIKey of 3-[1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The InChIKey is VZEHBSIMXUQIBL-BRVOVERQSA-N. The full InChI is InChI=1S/C27H33ClN2O4S2/c1-34-20-4-5-24-22(16-20)21(8-11-29-24)25(31)6-2-18-9-12-30(17-19(18)3-7-26(32)33)13-15-36-27-23(28)10-14-35-27/h4-5,8,10-11,14,16,18-19,25,31H,2-3,6-7,9,12-13,15,17H2,1H3,(H,32,33)/t18?,19?,25-/m0/s1.

What are the key properties of 3-[1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

3-[1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 549.16 g/mol, XLogP of 6.37, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70174294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).