(1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone

C14H20NOS+ — CID 3152709

IUPAC(1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone
SMILESCC[N+]12CCC(CC1)C(C(=O)c1cccs1)C2
InChIInChI=1S/C14H20NOS/c1-2-15-7-5-11(6-8-15)12(10-15)14(16)13-4-3-9-17-13/h3-4,9,11-12H,2,5-8,10H2,1H3/q+1
InChIKeyCSYOYNOVWGGXDH-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.81
Rot. Bonds3

About (1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone

(1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone (PubChem CID 3152709) has the molecular formula C14H20NOS+ and a molecular weight of 250.39 g/mol. Its IUPAC name is (1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone
PubChem CID3152709
Molecular FormulaC14H20NOS+
Molecular Weight250.39 g/mol
Exact Mass250.13
IUPAC Name(1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone
SMILESCC[N+]12CCC(CC1)C(C(=O)c1cccs1)C2
InChIInChI=1S/C14H20NOS/c1-2-15-7-5-11(6-8-15)12(10-15)14(16)13-4-3-9-17-13/h3-4,9,11-12H,2,5-8,10H2,1H3/q+1
InChIKeyCSYOYNOVWGGXDH-UHFFFAOYSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone?
The IUPAC name of (1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone (CID 3152709) is (1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone is CC[N+]12CCC(CC1)C(C(=O)c1cccs1)C2.
What is the InChIKey of (1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone?
The InChIKey is CSYOYNOVWGGXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NOS/c1-2-15-7-5-11(6-8-15)12(10-15)14(16)13-4-3-9-17-13/h3-4,9,11-12H,2,5-8,10H2,1H3/q+1.
What are the key properties of (1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone?
(1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone has a molecular weight of 250.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 3152709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).