6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

C31H32N2O4S — CID 121270525

IUPAC6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C31H32N2O4S/c34-30(35)11-2-1-7-20-37-29-10-4-3-8-26(29)22-33(19-16-28-9-5-6-18-32-28)31(36)25-14-12-24(13-15-25)27-17-21-38-23-27/h3-6,8-10,12-15,17-18,21,23H,1-2,7,11,16,19-20,22H2,(H,34,35)/i22D
InChIKeyAZSZYHBDEWOYGA-JDANMYFYSA-N
MW529.68 g/mol
LogP6.72
Rot. Bonds14

About 6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 121270525) 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-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
PubChem CID121270525
Molecular FormulaC31H32N2O4S
Molecular Weight529.68 g/mol
Exact Mass529.21
IUPAC Name6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C31H32N2O4S/c34-30(35)11-2-1-7-20-37-29-10-4-3-8-26(29)22-33(19-16-28-9-5-6-18-32-28)31(36)25-14-12-24(13-15-25)27-17-21-38-23-27/h3-6,8-10,12-15,17-18,21,23H,1-2,7,11,16,19-20,22H2,(H,34,35)/i22D
InChIKeyAZSZYHBDEWOYGA-JDANMYFYSA-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-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 121270525) is 6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is [2H]C(c1ccccc1OCCCCCC(=O)O)N(CCc1ccccn1)C(=O)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The InChIKey is AZSZYHBDEWOYGA-JDANMYFYSA-N. The full InChI is InChI=1S/C31H32N2O4S/c34-30(35)11-2-1-7-20-37-29-10-4-3-8-26(29)22-33(19-16-28-9-5-6-18-32-28)31(36)25-14-12-24(13-15-25)27-17-21-38-23-27/h3-6,8-10,12-15,17-18,21,23H,1-2,7,11,16,19-20,22H2,(H,34,35)/i22D.
What are the key properties of 6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
6-[2-[deuterio-[2-pyridin-2-ylethyl-(4-thiophen-3-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-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).