3-(2-thiophen-3-ylethynyl)-2H-indazole

C13H8N2S — CID 42606190

IUPAC3-(2-thiophen-3-ylethynyl)-2H-indazole
SMILESC(#Cc1[nH]nc2ccccc12)c1ccsc1
InChIInChI=1S/C13H8N2S/c1-2-4-12-11(3-1)13(15-14-12)6-5-10-7-8-16-9-10/h1-4,7-9H,(H,14,15)
InChIKeyKJUORGPLXTXAFO-UHFFFAOYSA-N
MW224.29 g/mol
LogP3.02
Rot. Bonds

About 3-(2-thiophen-3-ylethynyl)-2H-indazole

3-(2-thiophen-3-ylethynyl)-2H-indazole (PubChem CID 42606190) has the molecular formula C13H8N2S and a molecular weight of 224.29 g/mol. Its IUPAC name is 3-(2-thiophen-3-ylethynyl)-2H-indazole.

Molecular Properties

Compound Name3-(2-thiophen-3-ylethynyl)-2H-indazole
PubChem CID42606190
Molecular FormulaC13H8N2S
Molecular Weight224.29 g/mol
Exact Mass224.04
IUPAC Name3-(2-thiophen-3-ylethynyl)-2H-indazole
SMILESC(#Cc1[nH]nc2ccccc12)c1ccsc1
InChIInChI=1S/C13H8N2S/c1-2-4-12-11(3-1)13(15-14-12)6-5-10-7-8-16-9-10/h1-4,7-9H,(H,14,15)
InChIKeyKJUORGPLXTXAFO-UHFFFAOYSA-N
XLogP3.02
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(2-thiophen-3-ylethynyl)-2H-indazole?
The IUPAC name of 3-(2-thiophen-3-ylethynyl)-2H-indazole (CID 42606190) is 3-(2-thiophen-3-ylethynyl)-2H-indazole.
What is the SMILES notation for 3-(2-thiophen-3-ylethynyl)-2H-indazole?
The canonical SMILES for 3-(2-thiophen-3-ylethynyl)-2H-indazole is C(#Cc1[nH]nc2ccccc12)c1ccsc1.
What is the InChIKey of 3-(2-thiophen-3-ylethynyl)-2H-indazole?
The InChIKey is KJUORGPLXTXAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2S/c1-2-4-12-11(3-1)13(15-14-12)6-5-10-7-8-16-9-10/h1-4,7-9H,(H,14,15).
What are the key properties of 3-(2-thiophen-3-ylethynyl)-2H-indazole?
3-(2-thiophen-3-ylethynyl)-2H-indazole has a molecular weight of 224.29 g/mol, XLogP of 3.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-thiophen-3-ylethynyl)-2H-indazole is sourced from PubChem (CID 42606190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).