1-tert-butyl-2-[5-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophen-2-yl]imidazole

C20H19FN2S — CID 91174327

IUPAC1-tert-butyl-2-[5-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophen-2-yl]imidazole
SMILESCc1cc(C#Cc2ccc(-c3nccn3C(C)(C)C)s2)ccc1F
InChIInChI=1S/C20H19FN2S/c1-14-13-15(6-9-17(14)21)5-7-16-8-10-18(24-16)19-22-11-12-23(19)20(2,3)4/h6,8-13H,1-4H3
InChIKeyOPXKNPQMGKFXNH-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.21
Rot. Bonds1

About 1-tert-butyl-2-[5-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophen-2-yl]imidazole

1-tert-butyl-2-[5-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophen-2-yl]imidazole (PubChem CID 91174327) has the molecular formula C20H19FN2S and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-tert-butyl-2-[5-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophen-2-yl]imidazole.

Molecular Properties

Compound Name1-tert-butyl-2-[5-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophen-2-yl]imidazole
PubChem CID91174327
Molecular FormulaC20H19FN2S
Molecular Weight338.45 g/mol
Exact Mass338.13
IUPAC Name1-tert-butyl-2-[5-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophen-2-yl]imidazole
SMILESCc1cc(C#Cc2ccc(-c3nccn3C(C)(C)C)s2)ccc1F
InChIInChI=1S/C20H19FN2S/c1-14-13-15(6-9-17(14)21)5-7-16-8-10-18(24-16)19-22-11-12-23(19)20(2,3)4/h6,8-13H,1-4H3
InChIKeyOPXKNPQMGKFXNH-UHFFFAOYSA-N
XLogP5.21
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.21
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-(4-fluoro-3-methylphenyl)ethynyl]thiophen-2-yl]imidazole?
The IUPAC name of 1-tert-butyl-2-[5-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophen-2-yl]imidazole (CID 91174327) is 1-tert-butyl-2-[5-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophen-2-yl]imidazole.
What is the SMILES notation for 1-tert-butyl-2-[5-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophen-2-yl]imidazole?
The canonical SMILES for 1-tert-butyl-2-[5-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophen-2-yl]imidazole is Cc1cc(C#Cc2ccc(-c3nccn3C(C)(C)C)s2)ccc1F.
What is the InChIKey of 1-tert-butyl-2-[5-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophen-2-yl]imidazole?
The InChIKey is OPXKNPQMGKFXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2S/c1-14-13-15(6-9-17(14)21)5-7-16-8-10-18(24-16)19-22-11-12-23(19)20(2,3)4/h6,8-13H,1-4H3.
What are the key properties of 1-tert-butyl-2-[5-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophen-2-yl]imidazole?
1-tert-butyl-2-[5-[2-(4-fluoro-3-methylphenyl)ethynyl]thiophen-2-yl]imidazole has a molecular weight of 338.45 g/mol, XLogP of 5.21, 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-(4-fluoro-3-methylphenyl)ethynyl]thiophen-2-yl]imidazole is sourced from PubChem (CID 91174327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).