3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thian-4-yloxy)phenyl]pyridine

C20H24BNO4S — CID 149338672

IUPAC3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thian-4-yloxy)phenyl]pyridine
SMILESCOc1ccc(-c2cncc(C3COB(O)C3)c2)cc1OC1CCSCC1
InChIInChI=1S/C20H24BNO4S/c1-24-19-3-2-14(9-20(19)26-18-4-6-27-7-5-18)15-8-16(12-22-11-15)17-10-21(23)25-13-17/h2-3,8-9,11-12,17-18,23H,4-7,10,13H2,1H3
InChIKeyYDSZKFUCFYLELB-UHFFFAOYSA-N
MW385.29 g/mol
LogP3.63
Rot. Bonds5

About 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thian-4-yloxy)phenyl]pyridine

3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thian-4-yloxy)phenyl]pyridine (PubChem CID 149338672) has the molecular formula C20H24BNO4S and a molecular weight of 385.29 g/mol. Its IUPAC name is 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thian-4-yloxy)phenyl]pyridine.

Molecular Properties

Compound Name3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thian-4-yloxy)phenyl]pyridine
PubChem CID149338672
Molecular FormulaC20H24BNO4S
Molecular Weight385.29 g/mol
Exact Mass385.15
IUPAC Name3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thian-4-yloxy)phenyl]pyridine
SMILESCOc1ccc(-c2cncc(C3COB(O)C3)c2)cc1OC1CCSCC1
InChIInChI=1S/C20H24BNO4S/c1-24-19-3-2-14(9-20(19)26-18-4-6-27-7-5-18)15-8-16(12-22-11-15)17-10-21(23)25-13-17/h2-3,8-9,11-12,17-18,23H,4-7,10,13H2,1H3
InChIKeyYDSZKFUCFYLELB-UHFFFAOYSA-N
XLogP3.63
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thian-4-yloxy)phenyl]pyridine?
The IUPAC name of 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thian-4-yloxy)phenyl]pyridine (CID 149338672) is 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thian-4-yloxy)phenyl]pyridine.
What is the SMILES notation for 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thian-4-yloxy)phenyl]pyridine?
The canonical SMILES for 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thian-4-yloxy)phenyl]pyridine is COc1ccc(-c2cncc(C3COB(O)C3)c2)cc1OC1CCSCC1.
What is the InChIKey of 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thian-4-yloxy)phenyl]pyridine?
The InChIKey is YDSZKFUCFYLELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BNO4S/c1-24-19-3-2-14(9-20(19)26-18-4-6-27-7-5-18)15-8-16(12-22-11-15)17-10-21(23)25-13-17/h2-3,8-9,11-12,17-18,23H,4-7,10,13H2,1H3.
What are the key properties of 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thian-4-yloxy)phenyl]pyridine?
3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thian-4-yloxy)phenyl]pyridine has a molecular weight of 385.29 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thian-4-yloxy)phenyl]pyridine is sourced from PubChem (CID 149338672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).