6-(4-ethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid

C15H15NO2S — CID 82124060

IUPAC6-(4-ethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESCCc1ccc(-c2[nH]c(=S)c(C(=O)O)cc2C)cc1
InChIInChI=1S/C15H15NO2S/c1-3-10-4-6-11(7-5-10)13-9(2)8-12(15(17)18)14(19)16-13/h4-8H,3H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyCRGNVCJUTKKKRK-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.98
Rot. Bonds3

About 6-(4-ethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid

6-(4-ethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid (PubChem CID 82124060) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 6-(4-ethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-ethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
PubChem CID82124060
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name6-(4-ethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESCCc1ccc(-c2[nH]c(=S)c(C(=O)O)cc2C)cc1
InChIInChI=1S/C15H15NO2S/c1-3-10-4-6-11(7-5-10)13-9(2)8-12(15(17)18)14(19)16-13/h4-8H,3H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyCRGNVCJUTKKKRK-UHFFFAOYSA-N
XLogP3.98
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(4-ethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-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

Related Compounds

6-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 94288954
6-(3,4-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 82124063
6-(2,5-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 82124065
6-(4-ethoxyphenyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 82124021
6-(4-ethylphenyl)-5-methyl-1H-pyrimidine-2-thione
CID 106516412
2-[2-(4-ethylphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid
CID 5217897
4-(4-ethylphenyl)-3-methylbenzoic acid
CID 53225239
2-ethyl-6-(4-ethylphenyl)pyridine-3-carboxylic acid
CID 116532989
6-(3-fluorophenyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 114872883
2-(4-ethylphenyl)-6-methylquinoline-4-carboxylic acid
CID 1225955
6-(4-ethoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 94283856
5-(4-ethylphenyl)-2-methylphenol
CID 53218816

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-(4-ethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid (CID 82124060) is 6-(4-ethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(4-ethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-(4-ethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid is CCc1ccc(-c2[nH]c(=S)c(C(=O)O)cc2C)cc1.
What is the InChIKey of 6-(4-ethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The InChIKey is CRGNVCJUTKKKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-3-10-4-6-11(7-5-10)13-9(2)8-12(15(17)18)14(19)16-13/h4-8H,3H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 6-(4-ethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
6-(4-ethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid has a molecular weight of 273.36 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 82124060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).