8-[4-(dideuteriomethyl)-5-phenyl-2-pyridinyl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine

C23H15FN2S — CID 164712711

IUPAC8-[4-(dideuteriomethyl)-5-phenyl-2-pyridinyl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])c1cc(-c2cccc3c2sc2nc(F)ccc23)ncc1-c1ccccc1
InChIInChI=1S/C23H15FN2S/c1-14-12-20(25-13-19(14)15-6-3-2-4-7-15)18-9-5-8-16-17-10-11-21(24)26-23(17)27-22(16)18/h2-13H,1H3/i1D2
InChIKeyLFJQCQRAIDRRJI-DICFDUPASA-N
MW372.46 g/mol
LogP6.63
Rot. Bonds3

About 8-[4-(dideuteriomethyl)-5-phenyl-2-pyridinyl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine

8-[4-(dideuteriomethyl)-5-phenyl-2-pyridinyl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine (PubChem CID 164712711) has the molecular formula C23H15FN2S and a molecular weight of 372.46 g/mol. Its IUPAC name is 8-[4-(dideuteriomethyl)-5-phenyl-2-pyridinyl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name8-[4-(dideuteriomethyl)-5-phenyl-2-pyridinyl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine
PubChem CID164712711
Molecular FormulaC23H15FN2S
Molecular Weight372.46 g/mol
Exact Mass372.11
IUPAC Name8-[4-(dideuteriomethyl)-5-phenyl-2-pyridinyl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])c1cc(-c2cccc3c2sc2nc(F)ccc23)ncc1-c1ccccc1
InChIInChI=1S/C23H15FN2S/c1-14-12-20(25-13-19(14)15-6-3-2-4-7-15)18-9-5-8-16-17-10-11-21(24)26-23(17)27-22(16)18/h2-13H,1H3/i1D2
InChIKeyLFJQCQRAIDRRJI-DICFDUPASA-N
XLogP6.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 155612410
3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline
CID 166577401
2-dibenzothiophen-4-yl-4-methyl-5-(3-methyltriphenylen-2-yl)pyridine
CID 121463376
6-fluoro-3-[6-(6-fluoroisoquinolin-3-yl)dibenzothiophen-4-yl]isoquinoline
CID 171419675
3-[6-(6,8-dimethylisoquinolin-3-yl)dibenzothiophen-4-yl]-6,8-dimethylisoquinoline
CID 171419630
5-methyl-2-(7-naphthalen-1-yldibenzothiophen-4-yl)-4-propan-2-ylpyridine
CID 166577945
iridium;tris(4-methyl-2,5-diphenylpyridine)
CID 158257140
2-dibenzothiophen-4-yl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridine
CID 122677137
5-fluoro-2-(6-phenyldibenzothiophen-2-yl)quinoline
CID 172523560
5-(4-fluorophenyl)-4-methyl-2-(4-phenylphenyl)pyridine
CID 142322042
2-[6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridine
CID 168731031
2-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyridine
CID 89369500

Frequently Asked Questions

What is the IUPAC name of 8-[4-(dideuteriomethyl)-5-phenyl-2-pyridinyl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 8-[4-(dideuteriomethyl)-5-phenyl-2-pyridinyl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine (CID 164712711) is 8-[4-(dideuteriomethyl)-5-phenyl-2-pyridinyl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 8-[4-(dideuteriomethyl)-5-phenyl-2-pyridinyl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 8-[4-(dideuteriomethyl)-5-phenyl-2-pyridinyl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine is [2H]C([2H])c1cc(-c2cccc3c2sc2nc(F)ccc23)ncc1-c1ccccc1.
What is the InChIKey of 8-[4-(dideuteriomethyl)-5-phenyl-2-pyridinyl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is LFJQCQRAIDRRJI-DICFDUPASA-N. The full InChI is InChI=1S/C23H15FN2S/c1-14-12-20(25-13-19(14)15-6-3-2-4-7-15)18-9-5-8-16-17-10-11-21(24)26-23(17)27-22(16)18/h2-13H,1H3/i1D2.
What are the key properties of 8-[4-(dideuteriomethyl)-5-phenyl-2-pyridinyl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine?
8-[4-(dideuteriomethyl)-5-phenyl-2-pyridinyl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 372.46 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(dideuteriomethyl)-5-phenyl-2-pyridinyl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 164712711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).