3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylic acid

C11H6N2O2S2 — CID 4961944

IUPAC3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylic acid
SMILESN#Cc1c(C(=O)O)cc(-c2cccs2)[nH]c1=S
InChIInChI=1S/C11H6N2O2S2/c12-5-7-6(11(14)15)4-8(13-10(7)16)9-2-1-3-17-9/h1-4H,(H,13,16)(H,14,15)
InChIKeyBIPPXAOFXDULFE-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.04
Rot. Bonds2

About 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylic acid

3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylic acid (PubChem CID 4961944) has the molecular formula C11H6N2O2S2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylic acid
PubChem CID4961944
Molecular FormulaC11H6N2O2S2
Molecular Weight262.31 g/mol
Exact Mass261.99
IUPAC Name3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylic acid
SMILESN#Cc1c(C(=O)O)cc(-c2cccs2)[nH]c1=S
InChIInChI=1S/C11H6N2O2S2/c12-5-7-6(11(14)15)4-8(13-10(7)16)9-2-1-3-17-9/h1-4H,(H,13,16)(H,14,15)
InChIKeyBIPPXAOFXDULFE-UHFFFAOYSA-N
XLogP3.04
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylic 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 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylic acid?
The IUPAC name of 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylic acid (CID 4961944) is 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylic acid.
What is the SMILES notation for 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylic acid?
The canonical SMILES for 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylic acid is N#Cc1c(C(=O)O)cc(-c2cccs2)[nH]c1=S.
What is the InChIKey of 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylic acid?
The InChIKey is BIPPXAOFXDULFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O2S2/c12-5-7-6(11(14)15)4-8(13-10(7)16)9-2-1-3-17-9/h1-4H,(H,13,16)(H,14,15).
What are the key properties of 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylic acid?
3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylic acid is sourced from PubChem (CID 4961944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).