5-(2-pyridin-2-ylethynyl)thiophene-2-carboxylic acid

C12H7NO2S — CID 59463148

IUPAC5-(2-pyridin-2-ylethynyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C#Cc2ccccn2)s1
InChIInChI=1S/C12H7NO2S/c14-12(15)11-7-6-10(16-11)5-4-9-3-1-2-8-13-9/h1-3,6-8H,(H,14,15)
InChIKeySKYMKZWDQDXVEK-UHFFFAOYSA-N
MW229.26 g/mol
LogP2.24
Rot. Bonds1

About 5-(2-pyridin-2-ylethynyl)thiophene-2-carboxylic acid

5-(2-pyridin-2-ylethynyl)thiophene-2-carboxylic acid (PubChem CID 59463148) has the molecular formula C12H7NO2S and a molecular weight of 229.26 g/mol. Its IUPAC name is 5-(2-pyridin-2-ylethynyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-pyridin-2-ylethynyl)thiophene-2-carboxylic acid
PubChem CID59463148
Molecular FormulaC12H7NO2S
Molecular Weight229.26 g/mol
Exact Mass229.02
IUPAC Name5-(2-pyridin-2-ylethynyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C#Cc2ccccn2)s1
InChIInChI=1S/C12H7NO2S/c14-12(15)11-7-6-10(16-11)5-4-9-3-1-2-8-13-9/h1-3,6-8H,(H,14,15)
InChIKeySKYMKZWDQDXVEK-UHFFFAOYSA-N
XLogP2.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-pyridin-2-ylethynyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(2-pyridin-2-ylethynyl)thiophene-2-carboxylic acid (CID 59463148) is 5-(2-pyridin-2-ylethynyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2-pyridin-2-ylethynyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(2-pyridin-2-ylethynyl)thiophene-2-carboxylic acid is O=C(O)c1ccc(C#Cc2ccccn2)s1.
What is the InChIKey of 5-(2-pyridin-2-ylethynyl)thiophene-2-carboxylic acid?
The InChIKey is SKYMKZWDQDXVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO2S/c14-12(15)11-7-6-10(16-11)5-4-9-3-1-2-8-13-9/h1-3,6-8H,(H,14,15).
What are the key properties of 5-(2-pyridin-2-ylethynyl)thiophene-2-carboxylic acid?
5-(2-pyridin-2-ylethynyl)thiophene-2-carboxylic acid has a molecular weight of 229.26 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-pyridin-2-ylethynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59463148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).