2-(1-benzothiophen-2-yl)-1-methylpyridin-1-ium

C14H12NS+ — CID 140700210

IUPAC2-(1-benzothiophen-2-yl)-1-methylpyridin-1-ium
SMILESC[n+]1ccccc1-c1cc2ccccc2s1
InChIInChI=1S/C14H12NS/c1-15-9-5-4-7-12(15)14-10-11-6-2-3-8-13(11)16-14/h2-10H,1H3/q+1
InChIKeyIMLNYZSOIGPFCY-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.39
Rot. Bonds1

About 2-(1-benzothiophen-2-yl)-1-methylpyridin-1-ium

2-(1-benzothiophen-2-yl)-1-methylpyridin-1-ium (PubChem CID 140700210) has the molecular formula C14H12NS+ and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-1-methylpyridin-1-ium
PubChem CID140700210
Molecular FormulaC14H12NS+
Molecular Weight226.32 g/mol
Exact Mass226.07
IUPAC Name2-(1-benzothiophen-2-yl)-1-methylpyridin-1-ium
SMILESC[n+]1ccccc1-c1cc2ccccc2s1
InChIInChI=1S/C14H12NS/c1-15-9-5-4-7-12(15)14-10-11-6-2-3-8-13(11)16-14/h2-10H,1H3/q+1
InChIKeyIMLNYZSOIGPFCY-UHFFFAOYSA-N
XLogP3.39
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dimethylphenyl)-1-benzothiophene
CID 641356
2-(5-methylthiophen-2-yl)-1-benzothiophene
CID 23543358
2,3-bis(1-benzothiophen-2-yl)cycloprop-2-en-1-one
CID 15515264
2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene
CID 86041165
2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide
CID 153315437
2-(1-benzothiophen-2-yl)pyridine;methanol
CID 143810360
2-(2-methoxyphenyl)-1-benzothiophene
CID 4137516
2-(1-benzothiophen-2-yl)benzene-1,3-diamine
CID 102202625
CID 59413459
CID 59413459
3,5-bis(1-methylpyridin-1-ium-2-yl)pyridine
CID 145493796
5-(1-benzothiophen-2-yl)pyridine-2-carboxylic acid
CID 53223621
2-(1-benzothiophen-2-yl)-5-[2-[3,5-bis[2-[6-(1-benzothiophen-2-yl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine
CID 134191374

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(1-benzothiophen-2-yl)-1-methylpyridin-1-ium (CID 140700210) is 2-(1-benzothiophen-2-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-1-methylpyridin-1-ium is C[n+]1ccccc1-c1cc2ccccc2s1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-1-methylpyridin-1-ium?
The InChIKey is IMLNYZSOIGPFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12NS/c1-15-9-5-4-7-12(15)14-10-11-6-2-3-8-13(11)16-14/h2-10H,1H3/q+1.
What are the key properties of 2-(1-benzothiophen-2-yl)-1-methylpyridin-1-ium?
2-(1-benzothiophen-2-yl)-1-methylpyridin-1-ium has a molecular weight of 226.32 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 140700210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).