ChemFOnt: Showing chemical card for 4-[4-(Quinolin-2-ylmethoxy)phenyl]sulfanylbenzoic Acid (CFc000237618)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:07 UTC

Chemfont ID

CFc000237618

Molecule Identification

Common Name

4-[4-(Quinolin-2-ylmethoxy)phenyl]sulfanylbenzoic Acid

Definition

4-({4-[(quinolin-2-yl)methoxy]phenyl}sulfanyl)benzoic acid belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. Based on a literature review very few articles have been published on 4-({4-[(quinolin-2-yl)methoxy]phenyl}sulfanyl)benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-({4-[(quinolin-2-yl)methoxy]phenyl}sulfanyl)benzoate	Generator
4-({4-[(quinolin-2-yl)methoxy]phenyl}sulphanyl)benzoate	Generator
4-({4-[(quinolin-2-yl)methoxy]phenyl}sulphanyl)benzoic acid	Generator
4-[4-(Quinolin-2-ylmethoxy)phenyl]sulfanylbenzoate	Generator
4-[4-(Quinolin-2-ylmethoxy)phenyl]sulphanylbenzoate	Generator
4-[4-(Quinolin-2-ylmethoxy)phenyl]sulphanylbenzoic acid	Generator
Quinlukast	MeSH

Chemical Formula

C₂₃H₁₇NO₃S

Average Molecular Weight

387.45

Monoisotopic Molecular Weight

387.092914585

IUPAC Name

4-({4-[(quinolin-2-yl)methoxy]phenyl}sulfanyl)benzoic acid

Traditional Name

4-{[4-(quinolin-2-ylmethoxy)phenyl]sulfanyl}benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=C(SC2=CC=C(OCC3=NC4=CC=CC=C4C=C3)C=C2)C=C1

InChI Identifier

InChI=1S/C23H17NO3S/c25-23(26)17-6-11-20(12-7-17)28-21-13-9-19(10-14-21)27-15-18-8-5-16-3-1-2-4-22(16)24-18/h1-14H,15H2,(H,25,26)

InChI Key

LUJVBUZNMXMQRK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Diarylthioethers

Alternative Parents

Substituents

Diarylthioether
Quinoline
P-sulfanylbenzoic acid
P-sulfanylbenzoic acid or derivatives
Benzoic acid
Benzoic acid or derivatives
Phenoxy compound
Thiophenol ether
Phenol ether
Benzoyl
Alkyl aryl ether
Benzenoid
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.00032 g/L	ALOGPS
logP	5.35	ALOGPS
logP	5.29	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	3.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.42 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	110.47 m³·mol⁻¹	ChemAxon
Polarizability	42.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0258094

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8040729

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9865037

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-[4-(Quinolin-2-ylmethoxy)phenyl]sulfanylbenzoic Acid (CFc000237618)

MOL for CFc000237618 (4-[4-(Quinolin-2-ylmethoxy)phenyl]sulfanylbenzoic Acid)

3D MOL for CFc000237618 (4-[4-(Quinolin-2-ylmethoxy)phenyl]sulfanylbenzoic Acid)

3D SDF for CFc000237618 (4-[4-(Quinolin-2-ylmethoxy)phenyl]sulfanylbenzoic Acid)

3D-SDF for CFc000237618 (4-[4-(Quinolin-2-ylmethoxy)phenyl]sulfanylbenzoic Acid)

PDB for CFc000237618 (4-[4-(Quinolin-2-ylmethoxy)phenyl]sulfanylbenzoic Acid)

3D PDB for CFc000237618 (4-[4-(Quinolin-2-ylmethoxy)phenyl]sulfanylbenzoic Acid)

SMILES for CFc000237618 (4-[4-(Quinolin-2-ylmethoxy)phenyl]sulfanylbenzoic Acid)

INCHI for CFc000237618 (4-[4-(Quinolin-2-ylmethoxy)phenyl]sulfanylbenzoic Acid)

Structure for CFc000237618 (4-[4-(Quinolin-2-ylmethoxy)phenyl]sulfanylbenzoic Acid)

3D Structure for CFc000237618 (4-[4-(Quinolin-2-ylmethoxy)phenyl]sulfanylbenzoic Acid)