5-[[4-[5-[(4-heptan-4-ylphenoxy)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid

C28H30N2O4S2 — CID 58655819

IUPAC5-[[4-[5-[(4-heptan-4-ylphenoxy)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3csc(COc4cncc(C(=O)O)c4)n3)s2)cc1
InChIInChI=1S/C28H30N2O4S2/c1-3-5-19(6-4-2)20-7-9-22(10-8-20)33-16-24-11-12-26(36-24)25-18-35-27(30-25)17-34-23-13-21(28(31)32)14-29-15-23/h7-15,18-19H,3-6,16-17H2,1-2H3,(H,31,32)
InChIKeyGNNDMFMZCGTSTF-UHFFFAOYSA-N
MW522.69 g/mol
LogP7.81
Rot. Bonds13

About 5-[[4-[5-[(4-heptan-4-ylphenoxy)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid

5-[[4-[5-[(4-heptan-4-ylphenoxy)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 58655819) has the molecular formula C28H30N2O4S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 5-[[4-[5-[(4-heptan-4-ylphenoxy)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[5-[(4-heptan-4-ylphenoxy)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid
PubChem CID58655819
Molecular FormulaC28H30N2O4S2
Molecular Weight522.69 g/mol
Exact Mass522.16
IUPAC Name5-[[4-[5-[(4-heptan-4-ylphenoxy)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3csc(COc4cncc(C(=O)O)c4)n3)s2)cc1
InChIInChI=1S/C28H30N2O4S2/c1-3-5-19(6-4-2)20-7-9-22(10-8-20)33-16-24-11-12-26(36-24)25-18-35-27(30-25)17-34-23-13-21(28(31)32)14-29-15-23/h7-15,18-19H,3-6,16-17H2,1-2H3,(H,31,32)
InChIKeyGNNDMFMZCGTSTF-UHFFFAOYSA-N
XLogP7.81
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[4-[5-[(4-heptan-4-ylphenoxy)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-[(4-heptan-4-ylphenoxy)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[4-[5-[(4-heptan-4-ylphenoxy)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid (CID 58655819) is 5-[[4-[5-[(4-heptan-4-ylphenoxy)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[4-[5-[(4-heptan-4-ylphenoxy)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[4-[5-[(4-heptan-4-ylphenoxy)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid is CCCC(CCC)c1ccc(OCc2ccc(-c3csc(COc4cncc(C(=O)O)c4)n3)s2)cc1.
What is the InChIKey of 5-[[4-[5-[(4-heptan-4-ylphenoxy)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid?
The InChIKey is GNNDMFMZCGTSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S2/c1-3-5-19(6-4-2)20-7-9-22(10-8-20)33-16-24-11-12-26(36-24)25-18-35-27(30-25)17-34-23-13-21(28(31)32)14-29-15-23/h7-15,18-19H,3-6,16-17H2,1-2H3,(H,31,32).
What are the key properties of 5-[[4-[5-[(4-heptan-4-ylphenoxy)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid?
5-[[4-[5-[(4-heptan-4-ylphenoxy)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 522.69 g/mol, XLogP of 7.81, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5-[(4-heptan-4-ylphenoxy)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 58655819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).