2-(2-fluoro-4-methylsulfanylanilino)-6-(formamidomethyl)pyridine-3-carboxylic acid

C15H14FN3O3S — CID 141242439

IUPAC2-(2-fluoro-4-methylsulfanylanilino)-6-(formamidomethyl)pyridine-3-carboxylic acid
SMILESCSc1ccc(Nc2nc(CNC=O)ccc2C(=O)O)c(F)c1
InChIInChI=1S/C15H14FN3O3S/c1-23-10-3-5-13(12(16)6-10)19-14-11(15(21)22)4-2-9(18-14)7-17-8-20/h2-6,8H,7H2,1H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyVASLUSQYRXBFFN-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.63
Rot. Bonds7

About 2-(2-fluoro-4-methylsulfanylanilino)-6-(formamidomethyl)pyridine-3-carboxylic acid

2-(2-fluoro-4-methylsulfanylanilino)-6-(formamidomethyl)pyridine-3-carboxylic acid (PubChem CID 141242439) has the molecular formula C15H14FN3O3S and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylsulfanylanilino)-6-(formamidomethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluoro-4-methylsulfanylanilino)-6-(formamidomethyl)pyridine-3-carboxylic acid
PubChem CID141242439
Molecular FormulaC15H14FN3O3S
Molecular Weight335.36 g/mol
Exact Mass335.07
IUPAC Name2-(2-fluoro-4-methylsulfanylanilino)-6-(formamidomethyl)pyridine-3-carboxylic acid
SMILESCSc1ccc(Nc2nc(CNC=O)ccc2C(=O)O)c(F)c1
InChIInChI=1S/C15H14FN3O3S/c1-23-10-3-5-13(12(16)6-10)19-14-11(15(21)22)4-2-9(18-14)7-17-8-20/h2-6,8H,7H2,1H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyVASLUSQYRXBFFN-UHFFFAOYSA-N
XLogP2.63
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylsulfanylanilino)-6-(formamidomethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(2-fluoro-4-methylsulfanylanilino)-6-(formamidomethyl)pyridine-3-carboxylic acid (CID 141242439) is 2-(2-fluoro-4-methylsulfanylanilino)-6-(formamidomethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-fluoro-4-methylsulfanylanilino)-6-(formamidomethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-fluoro-4-methylsulfanylanilino)-6-(formamidomethyl)pyridine-3-carboxylic acid is CSc1ccc(Nc2nc(CNC=O)ccc2C(=O)O)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-methylsulfanylanilino)-6-(formamidomethyl)pyridine-3-carboxylic acid?
The InChIKey is VASLUSQYRXBFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O3S/c1-23-10-3-5-13(12(16)6-10)19-14-11(15(21)22)4-2-9(18-14)7-17-8-20/h2-6,8H,7H2,1H3,(H,17,20)(H,18,19)(H,21,22).
What are the key properties of 2-(2-fluoro-4-methylsulfanylanilino)-6-(formamidomethyl)pyridine-3-carboxylic acid?
2-(2-fluoro-4-methylsulfanylanilino)-6-(formamidomethyl)pyridine-3-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylsulfanylanilino)-6-(formamidomethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 141242439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).