(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone

C13H18NOS+ — CID 5171625

IUPAC(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone
SMILESC[N+]12CCC(CC1)C(C(=O)c1ccsc1)C2
InChIInChI=1S/C13H18NOS/c1-14-5-2-10(3-6-14)12(8-14)13(15)11-4-7-16-9-11/h4,7,9-10,12H,2-3,5-6,8H2,1H3/q+1
InChIKeyLKRZDMLPPGYLEO-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.42
Rot. Bonds2

About (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone

(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone (PubChem CID 5171625) has the molecular formula C13H18NOS+ and a molecular weight of 236.36 g/mol. Its IUPAC name is (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone.

Molecular Properties

Compound Name(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone
PubChem CID5171625
Molecular FormulaC13H18NOS+
Molecular Weight236.36 g/mol
Exact Mass236.11
IUPAC Name(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone
SMILESC[N+]12CCC(CC1)C(C(=O)c1ccsc1)C2
InChIInChI=1S/C13H18NOS/c1-14-5-2-10(3-6-14)12(8-14)13(15)11-4-7-16-9-11/h4,7,9-10,12H,2-3,5-6,8H2,1H3/q+1
InChIKeyLKRZDMLPPGYLEO-UHFFFAOYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone chloride
CID 163331429
ethyl 2-[3-(thiophene-3-carbonyl)-1-azoniabicyclo[2.2.2]octan-1-yl]acetate bromide
CID 17368348
[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
CID 752675
(2-methylpyrrolidin-3-yl)-thiophen-3-ylmethanone
CID 116592037
2-(thiophene-3-carbonyl)cyclopropane-1-carboxylic acid
CID 123320476
(2-aminocyclohexyl)-thiophen-3-ylmethanone
CID 116579819
(2-aminocycloheptyl)-thiophen-3-ylmethanone
CID 116595140
oxan-4-yl(thiophen-3-yl)methanone
CID 18994237
[1-(2-oxo-2-thiophen-3-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate
CID 87463277
2-cyclopropyl-1-thiophen-3-ylpropan-1-one
CID 114975207
N,N-di(propan-2-yl)thiophene-3-carboxamide
CID 50896326
6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl(thiophen-3-yl)methanone
CID 79745567

Frequently Asked Questions

What is the IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone?
The IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone (CID 5171625) is (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone.
What is the SMILES notation for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone?
The canonical SMILES for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone is C[N+]12CCC(CC1)C(C(=O)c1ccsc1)C2.
What is the InChIKey of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone?
The InChIKey is LKRZDMLPPGYLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NOS/c1-14-5-2-10(3-6-14)12(8-14)13(15)11-4-7-16-9-11/h4,7,9-10,12H,2-3,5-6,8H2,1H3/q+1.
What are the key properties of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone?
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone has a molecular weight of 236.36 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone is sourced from PubChem (CID 5171625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).