ChemFOnt: Showing chemical card for 4-[[2-Butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid (CFc000227332)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:18 UTC

Chemfont ID

CFc000227332

Molecule Identification

Common Name

4-[[2-Butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid

Definition

4-[[2-Butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid, also known as 4-[(2-butyl-5-{2-carboxy-2-[(thiophen-2-yl)methyl]eth-1-en-1-yl}-1H-imidazol-1-yl)methyl]benzoate, belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Based on a literature review very few articles have been published on 4-[[2-Butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[[2-Butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoate	Generator
4-[(2-Butyl-5-{2-carboxy-2-[(thiophen-2-yl)methyl]eth-1-en-1-yl}-1H-imidazol-1-yl)methyl]benzoate	HMDB

Chemical Formula

C₂₃H₂₄N₂O₄S

Average Molecular Weight

424.52

Monoisotopic Molecular Weight

424.145678435

IUPAC Name

4-[(2-butyl-5-{2-carboxy-2-[(thiophen-2-yl)methyl]eth-1-en-1-yl}-1H-imidazol-1-yl)methyl]benzoic acid

Traditional Name

eprosartan

CAS Registry Number

144143-96-4

SMILES

CCCCC1=NC=C(C=C(CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)

InChI Key

OROAFUQRIXKEMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
1,2,5-trisubstituted-imidazole
Benzoyl
Imidazolyl carboxylic acid derivative
Trisubstituted imidazole
Dicarboxylic acid or derivatives
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Thiophene
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0087 g/L	ALOGPS
logP	3.57	ALOGPS
logP	3.84	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	6.93	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	117.02 m³·mol⁻¹	ChemAxon
Polarizability	45.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0247797

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

54861

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60879

PDB ID

Not Available

ChEBI ID

94094

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-[[2-Butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid (CFc000227332)

MOL for CFc000227332 (4-[[2-Butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid)

3D MOL for CFc000227332 (4-[[2-Butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid)

3D SDF for CFc000227332 (4-[[2-Butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid)

3D-SDF for CFc000227332 (4-[[2-Butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid)

PDB for CFc000227332 (4-[[2-Butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid)

3D PDB for CFc000227332 (4-[[2-Butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid)

SMILES for CFc000227332 (4-[[2-Butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid)

INCHI for CFc000227332 (4-[[2-Butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid)

Structure for CFc000227332 (4-[[2-Butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid)

3D Structure for CFc000227332 (4-[[2-Butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid)