3-[5-[1-(2-phenylethyl)imidazol-2-yl]thiophen-3-yl]prop-2-yn-1-ol

C18H16N2OS — CID 56744324

IUPAC3-[5-[1-(2-phenylethyl)imidazol-2-yl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(-c2nccn2CCc2ccccc2)c1
InChIInChI=1S/C18H16N2OS/c21-12-4-7-16-13-17(22-14-16)18-19-9-11-20(18)10-8-15-5-2-1-3-6-15/h1-3,5-6,9,11,13-14,21H,8,10,12H2
InChIKeyUNQFZEPPIAOGEL-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.20
Rot. Bonds4

About 3-[5-[1-(2-phenylethyl)imidazol-2-yl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[1-(2-phenylethyl)imidazol-2-yl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 56744324) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-[5-[1-(2-phenylethyl)imidazol-2-yl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[1-(2-phenylethyl)imidazol-2-yl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID56744324
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name3-[5-[1-(2-phenylethyl)imidazol-2-yl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(-c2nccn2CCc2ccccc2)c1
InChIInChI=1S/C18H16N2OS/c21-12-4-7-16-13-17(22-14-16)18-19-9-11-20(18)10-8-15-5-2-1-3-6-15/h1-3,5-6,9,11,13-14,21H,8,10,12H2
InChIKeyUNQFZEPPIAOGEL-UHFFFAOYSA-N
XLogP3.20
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
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 3-[5-[1-(2-phenylethyl)imidazol-2-yl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[1-(2-phenylethyl)imidazol-2-yl]thiophen-3-yl]prop-2-yn-1-ol (CID 56744324) is 3-[5-[1-(2-phenylethyl)imidazol-2-yl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[1-(2-phenylethyl)imidazol-2-yl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[1-(2-phenylethyl)imidazol-2-yl]thiophen-3-yl]prop-2-yn-1-ol is OCC#Cc1csc(-c2nccn2CCc2ccccc2)c1.
What is the InChIKey of 3-[5-[1-(2-phenylethyl)imidazol-2-yl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is UNQFZEPPIAOGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c21-12-4-7-16-13-17(22-14-16)18-19-9-11-20(18)10-8-15-5-2-1-3-6-15/h1-3,5-6,9,11,13-14,21H,8,10,12H2.
What are the key properties of 3-[5-[1-(2-phenylethyl)imidazol-2-yl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[1-(2-phenylethyl)imidazol-2-yl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 308.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(2-phenylethyl)imidazol-2-yl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 56744324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).