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

C18H20BNO4S — CID 151452898

IUPAC3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thietan-3-yloxy)phenyl]pyridine
SMILESCOc1ccc(-c2cncc(C3COB(O)C3)c2)cc1OC1CSC1
InChIInChI=1S/C18H20BNO4S/c1-22-17-3-2-12(5-18(17)24-16-10-25-11-16)13-4-14(8-20-7-13)15-6-19(21)23-9-15/h2-5,7-8,15-16,21H,6,9-11H2,1H3
InChIKeyPGVYWYWTFOEEPU-UHFFFAOYSA-N
MW357.24 g/mol
LogP2.85
Rot. Bonds5

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

3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thietan-3-yloxy)phenyl]pyridine (PubChem CID 151452898) has the molecular formula C18H20BNO4S and a molecular weight of 357.24 g/mol. Its IUPAC name is 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thietan-3-yloxy)phenyl]pyridine.

Molecular Properties

Compound Name3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thietan-3-yloxy)phenyl]pyridine
PubChem CID151452898
Molecular FormulaC18H20BNO4S
Molecular Weight357.24 g/mol
Exact Mass357.12
IUPAC Name3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thietan-3-yloxy)phenyl]pyridine
SMILESCOc1ccc(-c2cncc(C3COB(O)C3)c2)cc1OC1CSC1
InChIInChI=1S/C18H20BNO4S/c1-22-17-3-2-12(5-18(17)24-16-10-25-11-16)13-4-14(8-20-7-13)15-6-19(21)23-9-15/h2-5,7-8,15-16,21H,6,9-11H2,1H3
InChIKeyPGVYWYWTFOEEPU-UHFFFAOYSA-N
XLogP2.85
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 52.85
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-(thietan-3-yloxy)phenyl]pyridine?
The IUPAC name of 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thietan-3-yloxy)phenyl]pyridine (CID 151452898) is 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thietan-3-yloxy)phenyl]pyridine.
What is the SMILES notation for 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thietan-3-yloxy)phenyl]pyridine?
The canonical SMILES for 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thietan-3-yloxy)phenyl]pyridine is COc1ccc(-c2cncc(C3COB(O)C3)c2)cc1OC1CSC1.
What is the InChIKey of 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thietan-3-yloxy)phenyl]pyridine?
The InChIKey is PGVYWYWTFOEEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BNO4S/c1-22-17-3-2-12(5-18(17)24-16-10-25-11-16)13-4-14(8-20-7-13)15-6-19(21)23-9-15/h2-5,7-8,15-16,21H,6,9-11H2,1H3.
What are the key properties of 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thietan-3-yloxy)phenyl]pyridine?
3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thietan-3-yloxy)phenyl]pyridine has a molecular weight of 357.24 g/mol, XLogP of 2.85, 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-(thietan-3-yloxy)phenyl]pyridine is sourced from PubChem (CID 151452898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).