3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine

C21H24BNO4S — CID 174152806

IUPAC3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine
SMILESCOc1ccc(-c2cncc([C@@H]3COB(O)C3)c2)c2c1OC1(CCSCC1)C2
InChIInChI=1S/C21H24BNO4S/c1-25-19-3-2-17(18-9-21(27-20(18)19)4-6-28-7-5-21)15-8-14(11-23-12-15)16-10-22(24)26-13-16/h2-3,8,11-12,16,24H,4-7,9-10,13H2,1H3/t16-/m0/s1
InChIKeyIYJZKSBKQIEXBD-INIZCTEOSA-N
MW397.31 g/mol
LogP3.55
Rot. Bonds3

About 3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine

3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine (PubChem CID 174152806) has the molecular formula C21H24BNO4S and a molecular weight of 397.31 g/mol. Its IUPAC name is 3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine.

Molecular Properties

Compound Name3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine
PubChem CID174152806
Molecular FormulaC21H24BNO4S
Molecular Weight397.31 g/mol
Exact Mass397.15
IUPAC Name3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine
SMILESCOc1ccc(-c2cncc([C@@H]3COB(O)C3)c2)c2c1OC1(CCSCC1)C2
InChIInChI=1S/C21H24BNO4S/c1-25-19-3-2-17(18-9-21(27-20(18)19)4-6-28-7-5-21)15-8-14(11-23-12-15)16-10-22(24)26-13-16/h2-3,8,11-12,16,24H,4-7,9-10,13H2,1H3/t16-/m0/s1
InChIKeyIYJZKSBKQIEXBD-INIZCTEOSA-N
XLogP3.55
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyoxaborolan-4-yl)-5-(8-methoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-5-yl)pyridine
CID 174152763
3-(2-ethyl-8-methoxy-3,4-dihydro-2H-chromen-5-yl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
CID 174152760
2-(2-hydroxyoxaborolan-4-yl)-6-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)pyridine
CID 174152744
3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
CID 151851952
4-[5-(2-hydroxyoxaborolan-4-yl)-3-pyridinyl]-7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 171049123
3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile
CID 156778893
3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine
CID 149472731
3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine
CID 156778802
2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclohexane]-4-yl)-4-pyridin-3-yl-1,3-thiazole
CID 142801474
5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine
CID 156900461
(4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane
CID 156900453
2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine
CID 156778851

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine?
The IUPAC name of 3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine (CID 174152806) is 3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine.
What is the SMILES notation for 3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine?
The canonical SMILES for 3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine is COc1ccc(-c2cncc([C@@H]3COB(O)C3)c2)c2c1OC1(CCSCC1)C2.
What is the InChIKey of 3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine?
The InChIKey is IYJZKSBKQIEXBD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24BNO4S/c1-25-19-3-2-17(18-9-21(27-20(18)19)4-6-28-7-5-21)15-8-14(11-23-12-15)16-10-22(24)26-13-16/h2-3,8,11-12,16,24H,4-7,9-10,13H2,1H3/t16-/m0/s1.
What are the key properties of 3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine?
3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine has a molecular weight of 397.31 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine is sourced from PubChem (CID 174152806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).