6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

C31H32N2O4S — CID 121270829

About 6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 121270829) 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-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
• PubChem CID: 121270829
• 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-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
• SMILES: [2H]C([2H])(c1ccccn1)C([2H])([2H])N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccccc1-c1ccsc1
• InChI: InChI=1S/C31H32N2O4S/c34-30(35)15-2-1-9-20-37-29-14-6-3-10-24(29)22-33(19-16-26-11-7-8-18-32-26)31(36)28-13-5-4-12-27(28)25-17-21-38-23-25/h3-8,10-14,17-18,21,23H,1-2,9,15-16,19-20,22H2,(H,34,35)/i16D2,19D2
• InChIKey: AAZGTKHIFWJOMM-HJQFBNCRSA-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-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 121270829) is 6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-3-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-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is [2H]C([2H])(c1ccccn1)C([2H])([2H])N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccccc1-c1ccsc1.

What is the InChIKey of 6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The InChIKey is AAZGTKHIFWJOMM-HJQFBNCRSA-N. The full InChI is InChI=1S/C31H32N2O4S/c34-30(35)15-2-1-9-20-37-29-14-6-3-10-24(29)22-33(19-16-26-11-7-8-18-32-26)31(36)28-13-5-4-12-27(28)25-17-21-38-23-25/h3-8,10-14,17-18,21,23H,1-2,9,15-16,19-20,22H2,(H,34,35)/i16D2,19D2.

What are the key properties of 6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

6-[2-[[(1,1,2,2-tetradeuterio-2-pyridin-2-ylethyl)-(2-thiophen-3-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-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).