2-[2-(1-benzothiophen-3-yl)ethenyl]-1-methylpyridin-1-ium

C16H14NS+ — CID 4003439

IUPAC2-[2-(1-benzothiophen-3-yl)ethenyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccccc1C=Cc1csc2ccccc12
InChIInChI=1S/C16H14NS/c1-17-11-5-4-6-14(17)10-9-13-12-18-16-8-3-2-7-15(13)16/h2-12H,1H3/q+1
InChIKeyNTFUSCBAVUOWHS-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.90
Rot. Bonds2

About 2-[2-(1-benzothiophen-3-yl)ethenyl]-1-methylpyridin-1-ium

2-[2-(1-benzothiophen-3-yl)ethenyl]-1-methylpyridin-1-ium (PubChem CID 4003439) has the molecular formula C16H14NS+ and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[2-(1-benzothiophen-3-yl)ethenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[2-(1-benzothiophen-3-yl)ethenyl]-1-methylpyridin-1-ium
PubChem CID4003439
Molecular FormulaC16H14NS+
Molecular Weight252.36 g/mol
Exact Mass252.08
IUPAC Name2-[2-(1-benzothiophen-3-yl)ethenyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccccc1C=Cc1csc2ccccc12
InChIInChI=1S/C16H14NS/c1-17-11-5-4-6-14(17)10-9-13-12-18-16-8-3-2-7-15(13)16/h2-12H,1H3/q+1
InChIKeyNTFUSCBAVUOWHS-UHFFFAOYSA-N
XLogP3.90
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.90
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-[(E)-2-(1-benzothiophen-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23787849
3-[(Z)-2-(4-bromophenyl)ethenyl]-1-benzothiophene
CID 126718313
1-methyl-2-[(Z)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium
CID 92959596
4-bromo-2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide
CID 24761569
4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
CID 5339483
1-(1-benzothiophen-3-yl)-N-methoxymethanimine
CID 76609479
2-[2-(2,6-dichlorophenyl)ethenyl]-1-methylpyridin-1-ium
CID 4172203
N,N,3-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
CID 10736756
[5-[(E)-2-(1-benzothiophen-3-yl)ethenyl]thiophen-2-yl]methanol
CID 14696275
3-(2,2-dibromoethenyl)-1-benzothiophene
CID 130532128
ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate
CID 67918737
3-(1-benzothiophen-3-ylmethylidene)pentane-2,4-dione
CID 138594037

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzothiophen-3-yl)ethenyl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[2-(1-benzothiophen-3-yl)ethenyl]-1-methylpyridin-1-ium (CID 4003439) is 2-[2-(1-benzothiophen-3-yl)ethenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[2-(1-benzothiophen-3-yl)ethenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[2-(1-benzothiophen-3-yl)ethenyl]-1-methylpyridin-1-ium is C[n+]1ccccc1C=Cc1csc2ccccc12.
What is the InChIKey of 2-[2-(1-benzothiophen-3-yl)ethenyl]-1-methylpyridin-1-ium?
The InChIKey is NTFUSCBAVUOWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14NS/c1-17-11-5-4-6-14(17)10-9-13-12-18-16-8-3-2-7-15(13)16/h2-12H,1H3/q+1.
What are the key properties of 2-[2-(1-benzothiophen-3-yl)ethenyl]-1-methylpyridin-1-ium?
2-[2-(1-benzothiophen-3-yl)ethenyl]-1-methylpyridin-1-ium has a molecular weight of 252.36 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzothiophen-3-yl)ethenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 4003439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).