6-[2-[[(1-deuteriocyclopropyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

C27H29NO4S — CID 130304089

About 6-[2-[[(1-deuteriocyclopropyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

6-[2-[[(1-deuteriocyclopropyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 130304089) has the molecular formula C27H29NO4S and a molecular weight of 464.61 g/mol. Its IUPAC name is 6-[2-[[(1-deuteriocyclopropyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[(1-deuteriocyclopropyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
• PubChem CID: 130304089
• Molecular Formula: C27H29NO4S
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.19
• IUPAC Name: 6-[2-[[(1-deuteriocyclopropyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
• SMILES: [2H]C1(N(Cc2ccccc2OCCCCCC(=O)O)C(=O)c2ccc(-c3ccsc3)cc2)CC1
• InChI: InChI=1S/C27H29NO4S/c29-26(30)8-2-1-5-16-32-25-7-4-3-6-22(25)18-28(24-13-14-24)27(31)21-11-9-20(10-12-21)23-15-17-33-19-23/h3-4,6-7,9-12,15,17,19,24H,1-2,5,8,13-14,16,18H2,(H,29,30)/i24D
• InChIKey: MFZWZDFMLHHFIC-CORJAIEOSA-N
• XLogP: 6.24
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-deuteriocyclopropyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[[(1-deuteriocyclopropyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 130304089) is 6-[2-[[(1-deuteriocyclopropyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[[(1-deuteriocyclopropyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[[(1-deuteriocyclopropyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is [2H]C1(N(Cc2ccccc2OCCCCCC(=O)O)C(=O)c2ccc(-c3ccsc3)cc2)CC1.

What is the InChIKey of 6-[2-[[(1-deuteriocyclopropyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The InChIKey is MFZWZDFMLHHFIC-CORJAIEOSA-N. The full InChI is InChI=1S/C27H29NO4S/c29-26(30)8-2-1-5-16-32-25-7-4-3-6-22(25)18-28(24-13-14-24)27(31)21-11-9-20(10-12-21)23-15-17-33-19-23/h3-4,6-7,9-12,15,17,19,24H,1-2,5,8,13-14,16,18H2,(H,29,30)/i24D.

What are the key properties of 6-[2-[[(1-deuteriocyclopropyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

6-[2-[[(1-deuteriocyclopropyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 464.61 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[(1-deuteriocyclopropyl)-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 130304089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).