ChemFOnt: Showing chemical card for (2Z)-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]prop-2-enoic acid (CFc000161211)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:17 UTC

Chemfont ID

CFc000161211

Molecule Identification

Common Name

(2Z)-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]prop-2-enoic acid

Definition

(2Z)-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]prop-2-enoic acid belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. Based on a literature review very few articles have been published on (2Z)-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]prop-2-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2Z)-3-[5-(Prop-1-yn-1-yl)thiophen-2-yl]prop-2-enoate	Generator

Chemical Formula

C₁₀H₈O₂S

Average Molecular Weight

192.23

Monoisotopic Molecular Weight

192.024500672

IUPAC Name

(2Z)-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]prop-2-enoic acid

Traditional Name

(2Z)-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/[H])C1=CC=C(S1)C#CC)C(O)=O

InChI Identifier

InChI=1S/C10H8O2S/c1-2-3-8-4-5-9(13-8)6-7-10(11)12/h4-7H,1H3,(H,11,12)/b7-6-

InChI Key

BKMOXMJXVQYAHD-SREVYHEPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiophenes

Sub Class

2,5-disubstituted thiophenes

Direct Parent

2,5-disubstituted thiophenes

Alternative Parents

Substituents

2,5-disubstituted thiophene
Heteroaromatic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	2.65	ALOGPS
logP	3.17	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.41 m³·mol⁻¹	ChemAxon
Polarizability	20.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0180803

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

110441840

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131238782

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2Z)-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]prop-2-enoic acid (CFc000161211)

MOL for CFc000161211 ((2Z)-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]prop-2-enoic acid)

3D MOL for CFc000161211 ((2Z)-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]prop-2-enoic acid)

3D SDF for CFc000161211 ((2Z)-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]prop-2-enoic acid)

3D-SDF for CFc000161211 ((2Z)-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]prop-2-enoic acid)

PDB for CFc000161211 ((2Z)-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]prop-2-enoic acid)

3D PDB for CFc000161211 ((2Z)-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]prop-2-enoic acid)

SMILES for CFc000161211 ((2Z)-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]prop-2-enoic acid)

INCHI for CFc000161211 ((2Z)-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]prop-2-enoic acid)

Structure for CFc000161211 ((2Z)-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]prop-2-enoic acid)

3D Structure for CFc000161211 ((2Z)-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]prop-2-enoic acid)