4-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-4H-imidazole

C13H13ClN2S — CID 166024148

IUPAC4-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-4H-imidazole
SMILESCC(C)(C)c1cc(C#CC2C=NC=N2)c(Cl)s1
InChIInChI=1S/C13H13ClN2S/c1-13(2,3)11-6-9(12(14)17-11)4-5-10-7-15-8-16-10/h6-8,10H,1-3H3
InChIKeyYQHAXIQCUBVNAE-UHFFFAOYSA-N
MW264.78 g/mol
LogP3.53
Rot. Bonds

About 4-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-4H-imidazole

4-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-4H-imidazole (PubChem CID 166024148) has the molecular formula C13H13ClN2S and a molecular weight of 264.78 g/mol. Its IUPAC name is 4-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-4H-imidazole.

Molecular Properties

Compound Name4-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-4H-imidazole
PubChem CID166024148
Molecular FormulaC13H13ClN2S
Molecular Weight264.78 g/mol
Exact Mass264.05
IUPAC Name4-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-4H-imidazole
SMILESCC(C)(C)c1cc(C#CC2C=NC=N2)c(Cl)s1
InChIInChI=1S/C13H13ClN2S/c1-13(2,3)11-6-9(12(14)17-11)4-5-10-7-15-8-16-10/h6-8,10H,1-3H3
InChIKeyYQHAXIQCUBVNAE-UHFFFAOYSA-N
XLogP3.53
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 53.53
H-Bond Donors ≤ 50
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 4-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-4H-imidazole?
The IUPAC name of 4-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-4H-imidazole (CID 166024148) is 4-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-4H-imidazole.
What is the SMILES notation for 4-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-4H-imidazole?
The canonical SMILES for 4-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-4H-imidazole is CC(C)(C)c1cc(C#CC2C=NC=N2)c(Cl)s1.
What is the InChIKey of 4-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-4H-imidazole?
The InChIKey is YQHAXIQCUBVNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S/c1-13(2,3)11-6-9(12(14)17-11)4-5-10-7-15-8-16-10/h6-8,10H,1-3H3.
What are the key properties of 4-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-4H-imidazole?
4-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-4H-imidazole has a molecular weight of 264.78 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]-4H-imidazole is sourced from PubChem (CID 166024148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).