3-(2-hydroxyoxaborolan-4-yl)-5-(4-methylsulfanyl-3-propoxyphenyl)pyridine

C18H22BNO3S — CID 150805368

IUPAC3-(2-hydroxyoxaborolan-4-yl)-5-(4-methylsulfanyl-3-propoxyphenyl)pyridine
SMILESCCCOc1cc(-c2cncc(C3COB(O)C3)c2)ccc1SC
InChIInChI=1S/C18H22BNO3S/c1-3-6-22-17-8-13(4-5-18(17)24-2)14-7-15(11-20-10-14)16-9-19(21)23-12-16/h4-5,7-8,10-11,16,21H,3,6,9,12H2,1-2H3
InChIKeyKGTGEWWRRVKTSZ-UHFFFAOYSA-N
MW343.26 g/mol
LogP3.85
Rot. Bonds6

About 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methylsulfanyl-3-propoxyphenyl)pyridine

3-(2-hydroxyoxaborolan-4-yl)-5-(4-methylsulfanyl-3-propoxyphenyl)pyridine (PubChem CID 150805368) has the molecular formula C18H22BNO3S and a molecular weight of 343.26 g/mol. Its IUPAC name is 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methylsulfanyl-3-propoxyphenyl)pyridine.

Molecular Properties

Compound Name3-(2-hydroxyoxaborolan-4-yl)-5-(4-methylsulfanyl-3-propoxyphenyl)pyridine
PubChem CID150805368
Molecular FormulaC18H22BNO3S
Molecular Weight343.26 g/mol
Exact Mass343.14
IUPAC Name3-(2-hydroxyoxaborolan-4-yl)-5-(4-methylsulfanyl-3-propoxyphenyl)pyridine
SMILESCCCOc1cc(-c2cncc(C3COB(O)C3)c2)ccc1SC
InChIInChI=1S/C18H22BNO3S/c1-3-6-22-17-8-13(4-5-18(17)24-2)14-7-15(11-20-10-14)16-9-19(21)23-12-16/h4-5,7-8,10-11,16,21H,3,6,9,12H2,1-2H3
InChIKeyKGTGEWWRRVKTSZ-UHFFFAOYSA-N
XLogP3.85
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 53.85
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 144
CID 147847857
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methylsulfanyl-3-propoxyphenyl)pyridine?
The IUPAC name of 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methylsulfanyl-3-propoxyphenyl)pyridine (CID 150805368) is 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methylsulfanyl-3-propoxyphenyl)pyridine.
What is the SMILES notation for 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methylsulfanyl-3-propoxyphenyl)pyridine?
The canonical SMILES for 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methylsulfanyl-3-propoxyphenyl)pyridine is CCCOc1cc(-c2cncc(C3COB(O)C3)c2)ccc1SC.
What is the InChIKey of 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methylsulfanyl-3-propoxyphenyl)pyridine?
The InChIKey is KGTGEWWRRVKTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BNO3S/c1-3-6-22-17-8-13(4-5-18(17)24-2)14-7-15(11-20-10-14)16-9-19(21)23-12-16/h4-5,7-8,10-11,16,21H,3,6,9,12H2,1-2H3.
What are the key properties of 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methylsulfanyl-3-propoxyphenyl)pyridine?
3-(2-hydroxyoxaborolan-4-yl)-5-(4-methylsulfanyl-3-propoxyphenyl)pyridine has a molecular weight of 343.26 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methylsulfanyl-3-propoxyphenyl)pyridine is sourced from PubChem (CID 150805368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).