6-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid

C13H10FNO3S — CID 94287740

IUPAC6-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESCOc1ccc(F)cc1-c1ccc(C(=O)O)c(=S)[nH]1
InChIInChI=1S/C13H10FNO3S/c1-18-11-5-2-7(14)6-9(11)10-4-3-8(13(16)17)12(19)15-10/h2-6H,1H3,(H,15,19)(H,16,17)
InChIKeyIVOFDCPPIRWDIY-UHFFFAOYSA-N
MW279.29 g/mol
LogP3.26
Rot. Bonds3

About 6-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid

6-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid (PubChem CID 94287740) has the molecular formula C13H10FNO3S and a molecular weight of 279.29 g/mol. Its IUPAC name is 6-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid
PubChem CID94287740
Molecular FormulaC13H10FNO3S
Molecular Weight279.29 g/mol
Exact Mass279.04
IUPAC Name6-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESCOc1ccc(F)cc1-c1ccc(C(=O)O)c(=S)[nH]1
InChIInChI=1S/C13H10FNO3S/c1-18-11-5-2-7(14)6-9(11)10-4-3-8(13(16)17)12(19)15-10/h2-6H,1H3,(H,15,19)(H,16,17)
InChIKeyIVOFDCPPIRWDIY-UHFFFAOYSA-N
XLogP3.26
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 53.26
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

5-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
CID 116824039
2-fluoro-3-(5-fluoro-2-methoxyphenyl)benzoic acid
CID 107957266
5-(5-fluoro-2-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 82291793
1-[5-(5-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]ethanone
CID 116880628
4-(5-fluoro-2-hydroxyphenyl)-2-methoxybenzoic acid
CID 53225720
5-(5-fluoro-2-methoxyphenyl)-1H-imidazole-2-carboxamide
CID 116883943
4-fluoro-2-(2-methoxy-4,6-dimethylphenyl)benzoic acid
CID 106681044
2-(3,5-dimethoxyphenyl)-4-fluorobenzoic acid
CID 53227277
5-fluoro-2-(2-methoxyphenoxy)benzoic acid
CID 43313324
5-(5-fluoro-2-methoxyphenyl)-1H-pyrimidine-6-thione
CID 106518328
[5-(5-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]methanol
CID 116878261
2-amino-6-(5-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid
CID 82555680

Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid (CID 94287740) is 6-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid is COc1ccc(F)cc1-c1ccc(C(=O)O)c(=S)[nH]1.
What is the InChIKey of 6-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The InChIKey is IVOFDCPPIRWDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3S/c1-18-11-5-2-7(14)6-9(11)10-4-3-8(13(16)17)12(19)15-10/h2-6H,1H3,(H,15,19)(H,16,17).
What are the key properties of 6-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
6-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-2-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 94287740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).