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

C19H22BNO4S — CID 149155638

IUPAC3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thiolan-3-yloxy)phenyl]pyridine
SMILESCOc1ccc(-c2cncc(C3COB(O)C3)c2)cc1OC1CCSC1
InChIInChI=1S/C19H22BNO4S/c1-23-18-3-2-13(7-19(18)25-17-4-5-26-12-17)14-6-15(10-21-9-14)16-8-20(22)24-11-16/h2-3,6-7,9-10,16-17,22H,4-5,8,11-12H2,1H3
InChIKeyROFUKESOSCFJPV-UHFFFAOYSA-N
MW371.27 g/mol
LogP3.24
Rot. Bonds5

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

3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thiolan-3-yloxy)phenyl]pyridine (PubChem CID 149155638) has the molecular formula C19H22BNO4S and a molecular weight of 371.27 g/mol. Its IUPAC name is 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thiolan-3-yloxy)phenyl]pyridine.

Molecular Properties

Compound Name3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thiolan-3-yloxy)phenyl]pyridine
PubChem CID149155638
Molecular FormulaC19H22BNO4S
Molecular Weight371.27 g/mol
Exact Mass371.14
IUPAC Name3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thiolan-3-yloxy)phenyl]pyridine
SMILESCOc1ccc(-c2cncc(C3COB(O)C3)c2)cc1OC1CCSC1
InChIInChI=1S/C19H22BNO4S/c1-23-18-3-2-13(7-19(18)25-17-4-5-26-12-17)14-6-15(10-21-9-14)16-8-20(22)24-11-16/h2-3,6-7,9-10,16-17,22H,4-5,8,11-12H2,1H3
InChIKeyROFUKESOSCFJPV-UHFFFAOYSA-N
XLogP3.24
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 53.24
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-(thiolan-3-yloxy)phenyl]pyridine?
The IUPAC name of 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thiolan-3-yloxy)phenyl]pyridine (CID 149155638) is 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thiolan-3-yloxy)phenyl]pyridine.
What is the SMILES notation for 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thiolan-3-yloxy)phenyl]pyridine?
The canonical SMILES for 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thiolan-3-yloxy)phenyl]pyridine is COc1ccc(-c2cncc(C3COB(O)C3)c2)cc1OC1CCSC1.
What is the InChIKey of 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thiolan-3-yloxy)phenyl]pyridine?
The InChIKey is ROFUKESOSCFJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BNO4S/c1-23-18-3-2-13(7-19(18)25-17-4-5-26-12-17)14-6-15(10-21-9-14)16-8-20(22)24-11-16/h2-3,6-7,9-10,16-17,22H,4-5,8,11-12H2,1H3.
What are the key properties of 3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thiolan-3-yloxy)phenyl]pyridine?
3-(2-hydroxyoxaborolan-4-yl)-5-[4-methoxy-3-(thiolan-3-yloxy)phenyl]pyridine has a molecular weight of 371.27 g/mol, XLogP of 3.24, 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-(thiolan-3-yloxy)phenyl]pyridine is sourced from PubChem (CID 149155638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).