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

C19H17FN2S — CID 141140922

IUPAC1-tert-butyl-2-[5-[2-(3-fluorophenyl)ethynyl]thiophen-2-yl]imidazole
SMILESCC(C)(C)n1ccnc1-c1ccc(C#Cc2cccc(F)c2)s1
InChIInChI=1S/C19H17FN2S/c1-19(2,3)22-12-11-21-18(22)17-10-9-16(23-17)8-7-14-5-4-6-15(20)13-14/h4-6,9-13H,1-3H3
InChIKeyCQWIWCAUAKPKPT-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.91
Rot. Bonds1

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

1-tert-butyl-2-[5-[2-(3-fluorophenyl)ethynyl]thiophen-2-yl]imidazole (PubChem CID 141140922) has the molecular formula C19H17FN2S and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-tert-butyl-2-[5-[2-(3-fluorophenyl)ethynyl]thiophen-2-yl]imidazole.

Molecular Properties

Compound Name1-tert-butyl-2-[5-[2-(3-fluorophenyl)ethynyl]thiophen-2-yl]imidazole
PubChem CID141140922
Molecular FormulaC19H17FN2S
Molecular Weight324.42 g/mol
Exact Mass324.11
IUPAC Name1-tert-butyl-2-[5-[2-(3-fluorophenyl)ethynyl]thiophen-2-yl]imidazole
SMILESCC(C)(C)n1ccnc1-c1ccc(C#Cc2cccc(F)c2)s1
InChIInChI=1S/C19H17FN2S/c1-19(2,3)22-12-11-21-18(22)17-10-9-16(23-17)8-7-14-5-4-6-15(20)13-14/h4-6,9-13H,1-3H3
InChIKeyCQWIWCAUAKPKPT-UHFFFAOYSA-N
XLogP4.91
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.91
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 1-tert-butyl-2-[5-[2-(3-fluorophenyl)ethynyl]thiophen-2-yl]imidazole?
The IUPAC name of 1-tert-butyl-2-[5-[2-(3-fluorophenyl)ethynyl]thiophen-2-yl]imidazole (CID 141140922) is 1-tert-butyl-2-[5-[2-(3-fluorophenyl)ethynyl]thiophen-2-yl]imidazole.
What is the SMILES notation for 1-tert-butyl-2-[5-[2-(3-fluorophenyl)ethynyl]thiophen-2-yl]imidazole?
The canonical SMILES for 1-tert-butyl-2-[5-[2-(3-fluorophenyl)ethynyl]thiophen-2-yl]imidazole is CC(C)(C)n1ccnc1-c1ccc(C#Cc2cccc(F)c2)s1.
What is the InChIKey of 1-tert-butyl-2-[5-[2-(3-fluorophenyl)ethynyl]thiophen-2-yl]imidazole?
The InChIKey is CQWIWCAUAKPKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2S/c1-19(2,3)22-12-11-21-18(22)17-10-9-16(23-17)8-7-14-5-4-6-15(20)13-14/h4-6,9-13H,1-3H3.
What are the key properties of 1-tert-butyl-2-[5-[2-(3-fluorophenyl)ethynyl]thiophen-2-yl]imidazole?
1-tert-butyl-2-[5-[2-(3-fluorophenyl)ethynyl]thiophen-2-yl]imidazole has a molecular weight of 324.42 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[5-[2-(3-fluorophenyl)ethynyl]thiophen-2-yl]imidazole is sourced from PubChem (CID 141140922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).