5-(1-benzothiophen-3-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C21H17FNS+ — CID 140881295

IUPAC5-(1-benzothiophen-3-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1c(F)cc(-c2csc3ccccc23)c[n+]1C
InChIInChI=1S/C21H17FNS/c1-14-7-3-4-8-16(14)21-19(22)11-15(12-23(21)2)18-13-24-20-10-6-5-9-17(18)20/h3-13H,1-2H3/q+1
InChIKeyGWHNHCBCCULCSG-UHFFFAOYSA-N
MW334.44 g/mol
LogP5.51
Rot. Bonds2

About 5-(1-benzothiophen-3-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium

5-(1-benzothiophen-3-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140881295) has the molecular formula C21H17FNS+ and a molecular weight of 334.44 g/mol. Its IUPAC name is 5-(1-benzothiophen-3-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name5-(1-benzothiophen-3-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium
PubChem CID140881295
Molecular FormulaC21H17FNS+
Molecular Weight334.44 g/mol
Exact Mass334.11
IUPAC Name5-(1-benzothiophen-3-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1c(F)cc(-c2csc3ccccc23)c[n+]1C
InChIInChI=1S/C21H17FNS/c1-14-7-3-4-8-16(14)21-19(22)11-15(12-23(21)2)18-13-24-20-10-6-5-9-17(18)20/h3-13H,1-2H3/q+1
InChIKeyGWHNHCBCCULCSG-UHFFFAOYSA-N
XLogP5.51
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-(1-benzothiophen-3-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-6-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 140881369
2-(2,4-dimethylphenyl)-3-fluoro-1-methyl-5-phenylpyridin-1-ium;3-fluoro-1-methyl-2,5-bis(2-methylphenyl)pyridin-1-ium;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(3-methylphenyl)pyridin-1-ium;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(4-methylphenyl)pyridin-1-ium
CID 158176412
2-methyl-1-(2-methylphenyl)-4-phenylisoquinolin-2-ium
CID 153369780
3-methyl-1-benzothiophene;zinc
CID 70563074
4-(1-benzothiophen-3-yl)benzaldehyde
CID 3358917
5-(3,5-difluorophenyl)-1-methyl-2-(2-methylphenyl)-3-phenylpyrazin-1-ium
CID 58991387
3-(2-bromophenyl)-1-benzothiophene
CID 134529579
2-(1-benzothiophen-3-yl)-4-fluoro-1-(2,4,6-trimethylphenyl)imidazole
CID 140748711
2-(1-benzothiophen-3-yl)-1-methylpyrrole
CID 134861873
3-(2-methoxyphenyl)-1-benzothiophene
CID 3358919
N,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline
CID 164744658
2,7-bis[4-[4-(1-benzothiophen-3-yl)-3-methylphenyl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519733

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-3-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 5-(1-benzothiophen-3-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 140881295) is 5-(1-benzothiophen-3-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 5-(1-benzothiophen-3-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 5-(1-benzothiophen-3-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium is Cc1ccccc1-c1c(F)cc(-c2csc3ccccc23)c[n+]1C.
What is the InChIKey of 5-(1-benzothiophen-3-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is GWHNHCBCCULCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FNS/c1-14-7-3-4-8-16(14)21-19(22)11-15(12-23(21)2)18-13-24-20-10-6-5-9-17(18)20/h3-13H,1-2H3/q+1.
What are the key properties of 5-(1-benzothiophen-3-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
5-(1-benzothiophen-3-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 334.44 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-3-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140881295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).