3-[5-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol

C22H17N3OS — CID 50966950

IUPAC3-[5-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(-c2c(-c3ccccc3)ncn2Cc2cccnc2)s1
InChIInChI=1S/C22H17N3OS/c26-13-5-9-19-10-11-20(27-19)22-21(18-7-2-1-3-8-18)24-16-25(22)15-17-6-4-12-23-14-17/h1-4,6-8,10-12,14,16,26H,13,15H2
InChIKeyHKPPVUWNOJJUEQ-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.07
Rot. Bonds4

About 3-[5-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 50966950) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is 3-[5-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID50966950
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC Name3-[5-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(-c2c(-c3ccccc3)ncn2Cc2cccnc2)s1
InChIInChI=1S/C22H17N3OS/c26-13-5-9-19-10-11-20(27-19)22-21(18-7-2-1-3-8-18)24-16-25(22)15-17-6-4-12-23-14-17/h1-4,6-8,10-12,14,16,26H,13,15H2
InChIKeyHKPPVUWNOJJUEQ-UHFFFAOYSA-N
XLogP4.07
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol (CID 50966950) is 3-[5-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol is OCC#Cc1ccc(-c2c(-c3ccccc3)ncn2Cc2cccnc2)s1.
What is the InChIKey of 3-[5-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is HKPPVUWNOJJUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS/c26-13-5-9-19-10-11-20(27-19)22-21(18-7-2-1-3-8-18)24-16-25(22)15-17-6-4-12-23-14-17/h1-4,6-8,10-12,14,16,26H,13,15H2.
What are the key properties of 3-[5-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 371.47 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 50966950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).