2-ethyl-1,3-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium

C15H16NS+ — CID 836727

IUPAC2-ethyl-1,3-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESCC[n+]1c(C)cc2c(sc3ccccc32)c1C
InChIInChI=1S/C15H16NS/c1-4-16-10(2)9-13-12-7-5-6-8-14(12)17-15(13)11(16)3/h5-9H,4H2,1-3H3/q+1
InChIKeyASWPGNYOGPUEFE-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.98
Rot. Bonds1

About 2-ethyl-1,3-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium

2-ethyl-1,3-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium (PubChem CID 836727) has the molecular formula C15H16NS+ and a molecular weight of 242.37 g/mol. Its IUPAC name is 2-ethyl-1,3-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium.

Molecular Properties

Compound Name2-ethyl-1,3-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium
PubChem CID836727
Molecular FormulaC15H16NS+
Molecular Weight242.37 g/mol
Exact Mass242.10
IUPAC Name2-ethyl-1,3-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESCC[n+]1c(C)cc2c(sc3ccccc32)c1C
InChIInChI=1S/C15H16NS/c1-4-16-10(2)9-13-12-7-5-6-8-14(12)17-15(13)11(16)3/h5-9H,4H2,1-3H3/q+1
InChIKeyASWPGNYOGPUEFE-UHFFFAOYSA-N
XLogP3.98
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-ethyl-1,3-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium 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 2-ethyl-1,3-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium?
The IUPAC name of 2-ethyl-1,3-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium (CID 836727) is 2-ethyl-1,3-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium.
What is the SMILES notation for 2-ethyl-1,3-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium?
The canonical SMILES for 2-ethyl-1,3-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium is CC[n+]1c(C)cc2c(sc3ccccc32)c1C.
What is the InChIKey of 2-ethyl-1,3-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium?
The InChIKey is ASWPGNYOGPUEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16NS/c1-4-16-10(2)9-13-12-7-5-6-8-14(12)17-15(13)11(16)3/h5-9H,4H2,1-3H3/q+1.
What are the key properties of 2-ethyl-1,3-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium?
2-ethyl-1,3-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium has a molecular weight of 242.37 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium is sourced from PubChem (CID 836727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).