3-[5-[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol

C18H16N2O2S — CID 50964072

IUPAC3-[5-[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCCOc1ccc(-c2cnc(-c3ccc(C#CCO)s3)[nH]2)cc1
InChIInChI=1S/C18H16N2O2S/c1-2-22-14-7-5-13(6-8-14)16-12-19-18(20-16)17-10-9-15(23-17)4-3-11-21/h5-10,12,21H,2,11H2,1H3,(H,19,20)
InChIKeyQIKHBKAWDOLTQB-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.55
Rot. Bonds4

About 3-[5-[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 50964072) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-[5-[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID50964072
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name3-[5-[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCCOc1ccc(-c2cnc(-c3ccc(C#CCO)s3)[nH]2)cc1
InChIInChI=1S/C18H16N2O2S/c1-2-22-14-7-5-13(6-8-14)16-12-19-18(20-16)17-10-9-15(23-17)4-3-11-21/h5-10,12,21H,2,11H2,1H3,(H,19,20)
InChIKeyQIKHBKAWDOLTQB-UHFFFAOYSA-N
XLogP3.55
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
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-[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol (CID 50964072) is 3-[5-[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol is CCOc1ccc(-c2cnc(-c3ccc(C#CCO)s3)[nH]2)cc1.
What is the InChIKey of 3-[5-[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is QIKHBKAWDOLTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-2-22-14-7-5-13(6-8-14)16-12-19-18(20-16)17-10-9-15(23-17)4-3-11-21/h5-10,12,21H,2,11H2,1H3,(H,19,20).
What are the key properties of 3-[5-[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 324.41 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 50964072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).