7-pyridin-4-yl-1-benzothiophene-2-sulfonic acid

C13H9NO3S2 — CID 90740242

IUPAC7-pyridin-4-yl-1-benzothiophene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc2cccc(-c3ccncc3)c2s1
InChIInChI=1S/C13H9NO3S2/c15-19(16,17)12-8-10-2-1-3-11(13(10)18-12)9-4-6-14-7-5-9/h1-8H,(H,15,16,17)
InChIKeyPBYSEUZCOLTTBH-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.21
Rot. Bonds2

About 7-pyridin-4-yl-1-benzothiophene-2-sulfonic acid

7-pyridin-4-yl-1-benzothiophene-2-sulfonic acid (PubChem CID 90740242) has the molecular formula C13H9NO3S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 7-pyridin-4-yl-1-benzothiophene-2-sulfonic acid.

Molecular Properties

Compound Name7-pyridin-4-yl-1-benzothiophene-2-sulfonic acid
PubChem CID90740242
Molecular FormulaC13H9NO3S2
Molecular Weight291.35 g/mol
Exact Mass291.00
IUPAC Name7-pyridin-4-yl-1-benzothiophene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc2cccc(-c3ccncc3)c2s1
InChIInChI=1S/C13H9NO3S2/c15-19(16,17)12-8-10-2-1-3-11(13(10)18-12)9-4-6-14-7-5-9/h1-8H,(H,15,16,17)
InChIKeyPBYSEUZCOLTTBH-UHFFFAOYSA-N
XLogP3.21
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 7-pyridin-4-yl-1-benzothiophene-2-sulfonic acid 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 7-pyridin-4-yl-1-benzothiophene-2-sulfonic acid?
The IUPAC name of 7-pyridin-4-yl-1-benzothiophene-2-sulfonic acid (CID 90740242) is 7-pyridin-4-yl-1-benzothiophene-2-sulfonic acid.
What is the SMILES notation for 7-pyridin-4-yl-1-benzothiophene-2-sulfonic acid?
The canonical SMILES for 7-pyridin-4-yl-1-benzothiophene-2-sulfonic acid is O=S(=O)(O)c1cc2cccc(-c3ccncc3)c2s1.
What is the InChIKey of 7-pyridin-4-yl-1-benzothiophene-2-sulfonic acid?
The InChIKey is PBYSEUZCOLTTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S2/c15-19(16,17)12-8-10-2-1-3-11(13(10)18-12)9-4-6-14-7-5-9/h1-8H,(H,15,16,17).
What are the key properties of 7-pyridin-4-yl-1-benzothiophene-2-sulfonic acid?
7-pyridin-4-yl-1-benzothiophene-2-sulfonic acid has a molecular weight of 291.35 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-4-yl-1-benzothiophene-2-sulfonic acid is sourced from PubChem (CID 90740242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).