1-tert-butyl-2-[5-(2-thiophen-3-ylethynyl)thiophen-2-yl]imidazole

C17H16N2S2 — CID 141140876

IUPAC1-tert-butyl-2-[5-(2-thiophen-3-ylethynyl)thiophen-2-yl]imidazole
SMILESCC(C)(C)n1ccnc1-c1ccc(C#Cc2ccsc2)s1
InChIInChI=1S/C17H16N2S2/c1-17(2,3)19-10-9-18-16(19)15-7-6-14(21-15)5-4-13-8-11-20-12-13/h6-12H,1-3H3
InChIKeyBCQHTQAQURNJDM-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.83
Rot. Bonds1

About 1-tert-butyl-2-[5-(2-thiophen-3-ylethynyl)thiophen-2-yl]imidazole

1-tert-butyl-2-[5-(2-thiophen-3-ylethynyl)thiophen-2-yl]imidazole (PubChem CID 141140876) has the molecular formula C17H16N2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-tert-butyl-2-[5-(2-thiophen-3-ylethynyl)thiophen-2-yl]imidazole.

Molecular Properties

Compound Name1-tert-butyl-2-[5-(2-thiophen-3-ylethynyl)thiophen-2-yl]imidazole
PubChem CID141140876
Molecular FormulaC17H16N2S2
Molecular Weight312.46 g/mol
Exact Mass312.08
IUPAC Name1-tert-butyl-2-[5-(2-thiophen-3-ylethynyl)thiophen-2-yl]imidazole
SMILESCC(C)(C)n1ccnc1-c1ccc(C#Cc2ccsc2)s1
InChIInChI=1S/C17H16N2S2/c1-17(2,3)19-10-9-18-16(19)15-7-6-14(21-15)5-4-13-8-11-20-12-13/h6-12H,1-3H3
InChIKeyBCQHTQAQURNJDM-UHFFFAOYSA-N
XLogP4.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-tert-butyl-2-[5-(2-thiophen-3-ylethynyl)thiophen-2-yl]imidazole?
The IUPAC name of 1-tert-butyl-2-[5-(2-thiophen-3-ylethynyl)thiophen-2-yl]imidazole (CID 141140876) is 1-tert-butyl-2-[5-(2-thiophen-3-ylethynyl)thiophen-2-yl]imidazole.
What is the SMILES notation for 1-tert-butyl-2-[5-(2-thiophen-3-ylethynyl)thiophen-2-yl]imidazole?
The canonical SMILES for 1-tert-butyl-2-[5-(2-thiophen-3-ylethynyl)thiophen-2-yl]imidazole is CC(C)(C)n1ccnc1-c1ccc(C#Cc2ccsc2)s1.
What is the InChIKey of 1-tert-butyl-2-[5-(2-thiophen-3-ylethynyl)thiophen-2-yl]imidazole?
The InChIKey is BCQHTQAQURNJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S2/c1-17(2,3)19-10-9-18-16(19)15-7-6-14(21-15)5-4-13-8-11-20-12-13/h6-12H,1-3H3.
What are the key properties of 1-tert-butyl-2-[5-(2-thiophen-3-ylethynyl)thiophen-2-yl]imidazole?
1-tert-butyl-2-[5-(2-thiophen-3-ylethynyl)thiophen-2-yl]imidazole has a molecular weight of 312.46 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[5-(2-thiophen-3-ylethynyl)thiophen-2-yl]imidazole is sourced from PubChem (CID 141140876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).