6-(4-ethoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid

C14H13NO3S — CID 94283856

IUPAC6-(4-ethoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESCCOc1ccc(-c2ccc(C(=O)O)c(=S)[nH]2)cc1
InChIInChI=1S/C14H13NO3S/c1-2-18-10-5-3-9(4-6-10)12-8-7-11(14(16)17)13(19)15-12/h3-8H,2H2,1H3,(H,15,19)(H,16,17)
InChIKeyJYGJOLAUEVGYBS-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.51
Rot. Bonds4

About 6-(4-ethoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid

6-(4-ethoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid (PubChem CID 94283856) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid
PubChem CID94283856
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name6-(4-ethoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESCCOc1ccc(-c2ccc(C(=O)O)c(=S)[nH]2)cc1
InChIInChI=1S/C14H13NO3S/c1-2-18-10-5-3-9(4-6-10)12-8-7-11(14(16)17)13(19)15-12/h3-8H,2H2,1H3,(H,15,19)(H,16,17)
InChIKeyJYGJOLAUEVGYBS-UHFFFAOYSA-N
XLogP3.51
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(4-ethoxyphenyl)benzoic acid
CID 82299863
4-chloro-2-(4-ethoxyphenyl)benzoic acid
CID 107989630
6-(4-ethoxyphenyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 82124021
N-(4-ethoxyphenyl)-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 66497881
6-(4-ethoxyphenyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 82484338
2-(4-ethoxyphenoxy)terephthalic acid
CID 19865560
6-ethoxy-2-(4-ethoxyphenyl)quinoline-4-carboxylic acid
CID 3511446
2-(4-ethoxyphenyl)pyridine-4-carboxylic acid
CID 50999400
2-(4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid
CID 63030910
2-(1-bromoethyl)-4-ethoxybenzoic acid
CID 175301760
1-[4-(4-ethoxyphenyl)-2-methylphenyl]ethanone
CID 20716256
1-[4-(4-ethoxyphenyl)-2-hydroxyphenyl]ethanone
CID 3584432

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-(4-ethoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid (CID 94283856) is 6-(4-ethoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(4-ethoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-(4-ethoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid is CCOc1ccc(-c2ccc(C(=O)O)c(=S)[nH]2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The InChIKey is JYGJOLAUEVGYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-2-18-10-5-3-9(4-6-10)12-8-7-11(14(16)17)13(19)15-12/h3-8H,2H2,1H3,(H,15,19)(H,16,17).
What are the key properties of 6-(4-ethoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
6-(4-ethoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 94283856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).