6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

C31H32N2O4S — CID 121270627

About 6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 121270627) has the molecular formula C31H32N2O4S and a molecular weight of 532.70 g/mol. Its IUPAC name is 6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
• PubChem CID: 121270627
• Molecular Formula: C31H32N2O4S
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.23
• IUPAC Name: 6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
• SMILES: [2H]C([2H])(c1ccccn1)C([2H])([2H])N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccccc1-c1cccs1
• InChI: InChI=1S/C31H32N2O4S/c34-30(35)17-2-1-9-21-37-28-15-6-3-11-24(28)23-33(20-18-25-12-7-8-19-32-25)31(36)27-14-5-4-13-26(27)29-16-10-22-38-29/h3-8,10-16,19,22H,1-2,9,17-18,20-21,23H2,(H,34,35)/i18D2,20D2
• InChIKey: DCOKQFHQUVHQJJ-ZFZVUKHKSA-N
• XLogP: 6.72
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.70
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 121270627) is 6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is [2H]C([2H])(c1ccccn1)C([2H])([2H])N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccccc1-c1cccs1.

What is the InChIKey of 6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The InChIKey is DCOKQFHQUVHQJJ-ZFZVUKHKSA-N. The full InChI is InChI=1S/C31H32N2O4S/c34-30(35)17-2-1-9-21-37-28-15-6-3-11-24(28)23-33(20-18-25-12-7-8-19-32-25)31(36)27-14-5-4-13-26(27)29-16-10-22-38-29/h3-8,10-16,19,22H,1-2,9,17-18,20-21,23H2,(H,34,35)/i18D2,20D2.

What are the key properties of 6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 532.70 g/mol, XLogP of 6.72, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).