6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

C31H32N2O4S — CID 121270182

IUPAC6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C31H32N2O4S/c34-30(35)13-2-1-7-21-37-28-11-4-3-9-26(28)23-33(20-18-27-10-5-6-19-32-27)31(36)25-16-14-24(15-17-25)29-12-8-22-38-29/h3-6,8-12,14-17,19,22H,1-2,7,13,18,20-21,23H2,(H,34,35)/i23D
InChIKeyHXTUPSBZRLBAOV-WBQFYUNPSA-N
MW529.68 g/mol
LogP6.72
Rot. Bonds14

About 6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 121270182) has the molecular formula C31H32N2O4S and a molecular weight of 529.68 g/mol. Its IUPAC name is 6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
PubChem CID121270182
Molecular FormulaC31H32N2O4S
Molecular Weight529.68 g/mol
Exact Mass529.21
IUPAC Name6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C31H32N2O4S/c34-30(35)13-2-1-7-21-37-28-11-4-3-9-26(28)23-33(20-18-27-10-5-6-19-32-27)31(36)25-16-14-24(15-17-25)29-12-8-22-38-29/h3-6,8-12,14-17,19,22H,1-2,7,13,18,20-21,23H2,(H,34,35)/i23D
InChIKeyHXTUPSBZRLBAOV-WBQFYUNPSA-N
XLogP6.72
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 121270182) is 6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is [2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2cccs2)cc1.
What is the InChIKey of 6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The InChIKey is HXTUPSBZRLBAOV-WBQFYUNPSA-N. The full InChI is InChI=1S/C31H32N2O4S/c34-30(35)13-2-1-7-21-37-28-11-4-3-9-26(28)23-33(20-18-27-10-5-6-19-32-27)31(36)25-16-14-24(15-17-25)29-12-8-22-38-29/h3-6,8-12,14-17,19,22H,1-2,7,13,18,20-21,23H2,(H,34,35)/i23D.
What are the key properties of 6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 529.68 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-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).