3-(3-ethoxy-4-methylsulfanylphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine

C17H20BNO3S — CID 147847857

IUPAC3-(3-ethoxy-4-methylsulfanylphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
SMILESCCOc1cc(-c2cncc(C3COB(O)C3)c2)ccc1SC
InChIInChI=1S/C17H20BNO3S/c1-3-21-16-7-12(4-5-17(16)23-2)13-6-14(10-19-9-13)15-8-18(20)22-11-15/h4-7,9-10,15,20H,3,8,11H2,1-2H3
InChIKeyHUFYAFGWVOMFFG-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.46
Rot. Bonds5

About 3-(3-ethoxy-4-methylsulfanylphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine

3-(3-ethoxy-4-methylsulfanylphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine (PubChem CID 147847857) has the molecular formula C17H20BNO3S and a molecular weight of 329.23 g/mol. Its IUPAC name is 3-(3-ethoxy-4-methylsulfanylphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine.

Molecular Properties

Compound Name3-(3-ethoxy-4-methylsulfanylphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
PubChem CID147847857
Molecular FormulaC17H20BNO3S
Molecular Weight329.23 g/mol
Exact Mass329.13
IUPAC Name3-(3-ethoxy-4-methylsulfanylphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
SMILESCCOc1cc(-c2cncc(C3COB(O)C3)c2)ccc1SC
InChIInChI=1S/C17H20BNO3S/c1-3-21-16-7-12(4-5-17(16)23-2)13-6-14(10-19-9-13)15-8-18(20)22-11-15/h4-7,9-10,15,20H,3,8,11H2,1-2H3
InChIKeyHUFYAFGWVOMFFG-UHFFFAOYSA-N
XLogP3.46
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

PF-07038124
CID 148293990
US11559538, Example 39
CID 148260662
US11559538, Example 2
CID 146969189
US11559538, Example 84
CID 147985693
Pde4-IN-8
CID 148293991
US11559538, Example 34
CID 148293992
US11559538, Example 189
CID 148870593
US11559538, Example 78
CID 149155638
US11559538, Example 68
CID 151452898
US11559538, Example 3
CID 146969188
US11559538, Example 6
CID 147393887
US11559538, Example 100
CID 148000976

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-methylsulfanylphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine?
The IUPAC name of 3-(3-ethoxy-4-methylsulfanylphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine (CID 147847857) is 3-(3-ethoxy-4-methylsulfanylphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine.
What is the SMILES notation for 3-(3-ethoxy-4-methylsulfanylphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine?
The canonical SMILES for 3-(3-ethoxy-4-methylsulfanylphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine is CCOc1cc(-c2cncc(C3COB(O)C3)c2)ccc1SC.
What is the InChIKey of 3-(3-ethoxy-4-methylsulfanylphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine?
The InChIKey is HUFYAFGWVOMFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO3S/c1-3-21-16-7-12(4-5-17(16)23-2)13-6-14(10-19-9-13)15-8-18(20)22-11-15/h4-7,9-10,15,20H,3,8,11H2,1-2H3.
What are the key properties of 3-(3-ethoxy-4-methylsulfanylphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine?
3-(3-ethoxy-4-methylsulfanylphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine has a molecular weight of 329.23 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-methylsulfanylphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine is sourced from PubChem (CID 147847857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).