2-fluoro-7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

C16H12FN2OS+ — CID 153464398

IUPAC2-fluoro-7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2oc3nc(F)ccc3c2cc1-c1scc[n+]1C
InChIInChI=1S/C16H12FN2OS/c1-9-7-13-12(8-11(9)16-19(2)5-6-21-16)10-3-4-14(17)18-15(10)20-13/h3-8H,1-2H3/q+1
InChIKeyUESJTCWETXSGLQ-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.98
Rot. Bonds1

About 2-fluoro-7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

2-fluoro-7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464398) has the molecular formula C16H12FN2OS+ and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-fluoro-7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-fluoro-7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID153464398
Molecular FormulaC16H12FN2OS+
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name2-fluoro-7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2oc3nc(F)ccc3c2cc1-c1scc[n+]1C
InChIInChI=1S/C16H12FN2OS/c1-9-7-13-12(8-11(9)16-19(2)5-6-21-16)10-3-4-14(17)18-15(10)20-13/h3-8H,1-2H3/q+1
InChIKeyUESJTCWETXSGLQ-UHFFFAOYSA-N
XLogP3.98
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-fluoro-7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-[1]benzofuro[2,3-b]pyridine 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-fluoro-7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-fluoro-7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 153464398) is 2-fluoro-7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-fluoro-7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-fluoro-7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1cc2oc3nc(F)ccc3c2cc1-c1scc[n+]1C.
What is the InChIKey of 2-fluoro-7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is UESJTCWETXSGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN2OS/c1-9-7-13-12(8-11(9)16-19(2)5-6-21-16)10-3-4-14(17)18-15(10)20-13/h3-8H,1-2H3/q+1.
What are the key properties of 2-fluoro-7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
2-fluoro-7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 299.35 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-methyl-6-(3-methyl-1,3-thiazol-3-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).