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

C16H13F3NS+ — CID 23591779

IUPAC1-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridin-1-ium
SMILESCc1c(-c2ccc(C(F)(F)F)c[n+]2C)sc2ccccc12
InChIInChI=1S/C16H13F3NS/c1-10-12-5-3-4-6-14(12)21-15(10)13-8-7-11(9-20(13)2)16(17,18)19/h3-9H,1-2H3/q+1
InChIKeyVIZCFVAHGRKFEY-UHFFFAOYSA-N
MW308.35 g/mol
LogP4.72
Rot. Bonds1

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

1-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridin-1-ium (PubChem CID 23591779) has the molecular formula C16H13F3NS+ and a molecular weight of 308.35 g/mol. Its IUPAC name is 1-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridin-1-ium
PubChem CID23591779
Molecular FormulaC16H13F3NS+
Molecular Weight308.35 g/mol
Exact Mass308.07
IUPAC Name1-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridin-1-ium
SMILESCc1c(-c2ccc(C(F)(F)F)c[n+]2C)sc2ccccc12
InChIInChI=1S/C16H13F3NS/c1-10-12-5-3-4-6-14(12)21-15(10)13-8-7-11(9-20(13)2)16(17,18)19/h3-9H,1-2H3/q+1
InChIKeyVIZCFVAHGRKFEY-UHFFFAOYSA-N
XLogP4.72
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 54.72
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

3-(3-Thienyl)quinoline
CID 10242258
dimethyl(2-{3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indol-1-yl}ethyl)amine
CID 5329362
1-[3-(piperidin-1-yl)propyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329365
dimethyl(3-{3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indol-1-yl}propyl)amine
CID 5329367
3-(5-Thien-3-ylpyridin-3-yl)-1Hindole 3h
CID 5329368
7-Fluoro-3-thiophen-3-yl-quinoline
CID 10398928
5-Fluoro-3-thiophen-3-yl-quinoline
CID 10421346
(-)-(R)-2-(1-(2-(2-(azetidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
CID 46884063
6,7-Difluoro-3-thiophen-3-yl-quinoline
CID 10106010
Dimethyl({[5-(pyridin-3-yl)thiophen-2-yl]methyl})amine
CID 11310529
(-)-(R)-2-(3-(1-(5-fluoropyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11493620
(-)-(R)-N,N-dimethyl-2-(3-(1-(3-methylpyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11500781

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridin-1-ium (CID 23591779) is 1-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridin-1-ium is Cc1c(-c2ccc(C(F)(F)F)c[n+]2C)sc2ccccc12.
What is the InChIKey of 1-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridin-1-ium?
The InChIKey is VIZCFVAHGRKFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3NS/c1-10-12-5-3-4-6-14(12)21-15(10)13-8-7-11(9-20(13)2)16(17,18)19/h3-9H,1-2H3/q+1.
What are the key properties of 1-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridin-1-ium?
1-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridin-1-ium has a molecular weight of 308.35 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridin-1-ium is sourced from PubChem (CID 23591779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).