3-[1-[3-(5-chlorothiophen-2-yl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

C28H35ClN2O4S2 — CID 70172766

About 3-[1-[3-(5-chlorothiophen-2-yl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

3-[1-[3-(5-chlorothiophen-2-yl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70172766) has the molecular formula C28H35ClN2O4S2 and a molecular weight of 563.19 g/mol. Its IUPAC name is 3-[1-[3-(5-chlorothiophen-2-yl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-(5-chlorothiophen-2-yl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70172766
• Molecular Formula: C28H35ClN2O4S2
• Molecular Weight: 563.19 g/mol
• Exact Mass: 562.17
• IUPAC Name: 3-[1-[3-(5-chlorothiophen-2-yl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CCCSc4ccc(Cl)s4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C28H35ClN2O4S2/c1-35-21-5-6-24-23(17-21)22(11-13-30-24)25(32)7-3-19-12-15-31(18-20(19)4-9-27(33)34)14-2-16-36-28-10-8-26(29)37-28/h5-6,8,10-11,13,17,19-20,25,32H,2-4,7,9,12,14-16,18H2,1H3,(H,33,34)/t19?,20?,25-/m0/s1
• InChIKey: LJBDVHFTUSMAQL-FGJIOPLASA-N
• XLogP: 6.76
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.19
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(5-chlorothiophen-2-yl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[1-[3-(5-chlorothiophen-2-yl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70172766) is 3-[1-[3-(5-chlorothiophen-2-yl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[1-[3-(5-chlorothiophen-2-yl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[1-[3-(5-chlorothiophen-2-yl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCCSc4ccc(Cl)s4)CC3CCC(=O)O)c2c1.

What is the InChIKey of 3-[1-[3-(5-chlorothiophen-2-yl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The InChIKey is LJBDVHFTUSMAQL-FGJIOPLASA-N. The full InChI is InChI=1S/C28H35ClN2O4S2/c1-35-21-5-6-24-23(17-21)22(11-13-30-24)25(32)7-3-19-12-15-31(18-20(19)4-9-27(33)34)14-2-16-36-28-10-8-26(29)37-28/h5-6,8,10-11,13,17,19-20,25,32H,2-4,7,9,12,14-16,18H2,1H3,(H,33,34)/t19?,20?,25-/m0/s1.

What are the key properties of 3-[1-[3-(5-chlorothiophen-2-yl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

3-[1-[3-(5-chlorothiophen-2-yl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 563.19 g/mol, XLogP of 6.76, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(5-chlorothiophen-2-yl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70172766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).