1-(1-phenylethyl)-2-[4-(2-phenylethynyl)thiophen-2-yl]imidazole

C23H18N2S — CID 141140916

IUPAC1-(1-phenylethyl)-2-[4-(2-phenylethynyl)thiophen-2-yl]imidazole
SMILESCC(c1ccccc1)n1ccnc1-c1cc(C#Cc2ccccc2)cs1
InChIInChI=1S/C23H18N2S/c1-18(21-10-6-3-7-11-21)25-15-14-24-23(25)22-16-20(17-26-22)13-12-19-8-4-2-5-9-19/h2-11,14-18H,1H3
InChIKeyXTHLCKYMSTYBLX-UHFFFAOYSA-N
MW354.48 g/mol
LogP5.62
Rot. Bonds3

About 1-(1-phenylethyl)-2-[4-(2-phenylethynyl)thiophen-2-yl]imidazole

1-(1-phenylethyl)-2-[4-(2-phenylethynyl)thiophen-2-yl]imidazole (PubChem CID 141140916) has the molecular formula C23H18N2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-(1-phenylethyl)-2-[4-(2-phenylethynyl)thiophen-2-yl]imidazole.

Molecular Properties

Compound Name1-(1-phenylethyl)-2-[4-(2-phenylethynyl)thiophen-2-yl]imidazole
PubChem CID141140916
Molecular FormulaC23H18N2S
Molecular Weight354.48 g/mol
Exact Mass354.12
IUPAC Name1-(1-phenylethyl)-2-[4-(2-phenylethynyl)thiophen-2-yl]imidazole
SMILESCC(c1ccccc1)n1ccnc1-c1cc(C#Cc2ccccc2)cs1
InChIInChI=1S/C23H18N2S/c1-18(21-10-6-3-7-11-21)25-15-14-24-23(25)22-16-20(17-26-22)13-12-19-8-4-2-5-9-19/h2-11,14-18H,1H3
InChIKeyXTHLCKYMSTYBLX-UHFFFAOYSA-N
XLogP5.62
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 55.62
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-(1-phenylethyl)-2-[4-(2-phenylethynyl)thiophen-2-yl]imidazole?
The IUPAC name of 1-(1-phenylethyl)-2-[4-(2-phenylethynyl)thiophen-2-yl]imidazole (CID 141140916) is 1-(1-phenylethyl)-2-[4-(2-phenylethynyl)thiophen-2-yl]imidazole.
What is the SMILES notation for 1-(1-phenylethyl)-2-[4-(2-phenylethynyl)thiophen-2-yl]imidazole?
The canonical SMILES for 1-(1-phenylethyl)-2-[4-(2-phenylethynyl)thiophen-2-yl]imidazole is CC(c1ccccc1)n1ccnc1-c1cc(C#Cc2ccccc2)cs1.
What is the InChIKey of 1-(1-phenylethyl)-2-[4-(2-phenylethynyl)thiophen-2-yl]imidazole?
The InChIKey is XTHLCKYMSTYBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2S/c1-18(21-10-6-3-7-11-21)25-15-14-24-23(25)22-16-20(17-26-22)13-12-19-8-4-2-5-9-19/h2-11,14-18H,1H3.
What are the key properties of 1-(1-phenylethyl)-2-[4-(2-phenylethynyl)thiophen-2-yl]imidazole?
1-(1-phenylethyl)-2-[4-(2-phenylethynyl)thiophen-2-yl]imidazole has a molecular weight of 354.48 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)-2-[4-(2-phenylethynyl)thiophen-2-yl]imidazole is sourced from PubChem (CID 141140916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).