3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-7-yl)-2-(2-methylphenyl)pyridin-1-ium

C22H19FNS+ — CID 140881419

IUPAC3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-7-yl)-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1cc2cccc(-c3cc(F)c(-c4ccccc4C)[n+](C)c3)c2s1
InChIInChI=1S/C22H19FNS/c1-14-7-4-5-9-18(14)21-20(23)12-17(13-24(21)3)19-10-6-8-16-11-15(2)25-22(16)19/h4-13H,1-3H3/q+1
InChIKeyOIWBZFLOBHSRNG-UHFFFAOYSA-N
MW348.47 g/mol
LogP5.82
Rot. Bonds2

About 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-7-yl)-2-(2-methylphenyl)pyridin-1-ium

3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-7-yl)-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140881419) has the molecular formula C22H19FNS+ and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-7-yl)-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-7-yl)-2-(2-methylphenyl)pyridin-1-ium
PubChem CID140881419
Molecular FormulaC22H19FNS+
Molecular Weight348.47 g/mol
Exact Mass348.12
IUPAC Name3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-7-yl)-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1cc2cccc(-c3cc(F)c(-c4ccccc4C)[n+](C)c3)c2s1
InChIInChI=1S/C22H19FNS/c1-14-7-4-5-9-18(14)21-20(23)12-17(13-24(21)3)19-10-6-8-16-11-15(2)25-22(16)19/h4-13H,1-3H3/q+1
InChIKeyOIWBZFLOBHSRNG-UHFFFAOYSA-N
XLogP5.82
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-7-yl)-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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-7-yl)-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-7-yl)-2-(2-methylphenyl)pyridin-1-ium (CID 140881419) is 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-7-yl)-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-7-yl)-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-7-yl)-2-(2-methylphenyl)pyridin-1-ium is Cc1cc2cccc(-c3cc(F)c(-c4ccccc4C)[n+](C)c3)c2s1.
What is the InChIKey of 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-7-yl)-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is OIWBZFLOBHSRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FNS/c1-14-7-4-5-9-18(14)21-20(23)12-17(13-24(21)3)19-10-6-8-16-11-15(2)25-22(16)19/h4-13H,1-3H3/q+1.
What are the key properties of 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-7-yl)-2-(2-methylphenyl)pyridin-1-ium?
3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-7-yl)-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 348.47 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methyl-5-(2-methyl-1-benzothiophen-7-yl)-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140881419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).