1-oxido-2-thiophen-2-ylquinolin-1-ium

C13H9NOS — CID 15395628

IUPAC1-oxido-2-thiophen-2-ylquinolin-1-ium
SMILES[O-][n+]1c(-c2cccs2)ccc2ccccc21
InChIInChI=1S/C13H9NOS/c15-14-11-5-2-1-4-10(11)7-8-12(14)13-6-3-9-16-13/h1-9H
InChIKeyUHWDGKCMAHIGIY-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.20
Rot. Bonds1

About 1-oxido-2-thiophen-2-ylquinolin-1-ium

1-oxido-2-thiophen-2-ylquinolin-1-ium (PubChem CID 15395628) has the molecular formula C13H9NOS and a molecular weight of 227.29 g/mol. Its IUPAC name is 1-oxido-2-thiophen-2-ylquinolin-1-ium.

Molecular Properties

Compound Name1-oxido-2-thiophen-2-ylquinolin-1-ium
PubChem CID15395628
Molecular FormulaC13H9NOS
Molecular Weight227.29 g/mol
Exact Mass227.04
IUPAC Name1-oxido-2-thiophen-2-ylquinolin-1-ium
SMILES[O-][n+]1c(-c2cccs2)ccc2ccccc21
InChIInChI=1S/C13H9NOS/c15-14-11-5-2-1-4-10(11)7-8-12(14)13-6-3-9-16-13/h1-9H
InChIKeyUHWDGKCMAHIGIY-UHFFFAOYSA-N
XLogP3.20
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-Thienyl)quinoline
CID 251365
2-(Phenylthio)quinoline
CID 89621
3-(3-Thienyl)quinoline
CID 10242258
7-Fluoro-3-thiophen-3-yl-quinoline
CID 10398928
5-Fluoro-3-thiophen-3-yl-quinoline
CID 10421346
(R)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)-2-(thiophen-2-yl)quinoline
CID 25156480
4-(4-Methyl-1-piperazinyl)-2-(2-thienyl)quinoline
CID 453076
6,7-Difluoro-3-thiophen-3-yl-quinoline
CID 10106010
6-[2-(2-Methylpyrrolidin-1-yl)ethyl]-2-thiophen-2-ylquinoline
CID 56673158
3-(2-Thienyl)-2-quinolinamine
CID 1480775
4,8-Dimethyl-2,3-dihydrothieno[3,2-c]quinoline
CID 2816001
1,2-Ethanediamine, N,N-dimethyl-N'-(2-(2-thienyl)-4-quinolinyl)-
CID 453074

Frequently Asked Questions

What is the IUPAC name of 1-oxido-2-thiophen-2-ylquinolin-1-ium?
The IUPAC name of 1-oxido-2-thiophen-2-ylquinolin-1-ium (CID 15395628) is 1-oxido-2-thiophen-2-ylquinolin-1-ium.
What is the SMILES notation for 1-oxido-2-thiophen-2-ylquinolin-1-ium?
The canonical SMILES for 1-oxido-2-thiophen-2-ylquinolin-1-ium is [O-][n+]1c(-c2cccs2)ccc2ccccc21.
What is the InChIKey of 1-oxido-2-thiophen-2-ylquinolin-1-ium?
The InChIKey is UHWDGKCMAHIGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS/c15-14-11-5-2-1-4-10(11)7-8-12(14)13-6-3-9-16-13/h1-9H.
What are the key properties of 1-oxido-2-thiophen-2-ylquinolin-1-ium?
1-oxido-2-thiophen-2-ylquinolin-1-ium has a molecular weight of 227.29 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-2-thiophen-2-ylquinolin-1-ium is sourced from PubChem (CID 15395628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).