5-amino-6-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid

C14H14N2O2S — CID 81438970

IUPAC5-amino-6-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid
SMILESCc1ccc(Sc2ncc(C(=O)O)cc2N)cc1C
InChIInChI=1S/C14H14N2O2S/c1-8-3-4-11(5-9(8)2)19-13-12(15)6-10(7-16-13)14(17)18/h3-7H,15H2,1-2H3,(H,17,18)
InChIKeyMZSUESJGQXVWBF-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.13
Rot. Bonds3

About 5-amino-6-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid

5-amino-6-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid (PubChem CID 81438970) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 5-amino-6-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-6-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid
PubChem CID81438970
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name5-amino-6-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid
SMILESCc1ccc(Sc2ncc(C(=O)O)cc2N)cc1C
InChIInChI=1S/C14H14N2O2S/c1-8-3-4-11(5-9(8)2)19-13-12(15)6-10(7-16-13)14(17)18/h3-7H,15H2,1-2H3,(H,17,18)
InChIKeyMZSUESJGQXVWBF-UHFFFAOYSA-N
XLogP3.13
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 5-amino-6-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid (CID 81438970) is 5-amino-6-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-amino-6-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 5-amino-6-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid is Cc1ccc(Sc2ncc(C(=O)O)cc2N)cc1C.
What is the InChIKey of 5-amino-6-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is MZSUESJGQXVWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-8-3-4-11(5-9(8)2)19-13-12(15)6-10(7-16-13)14(17)18/h3-7H,15H2,1-2H3,(H,17,18).
What are the key properties of 5-amino-6-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid?
5-amino-6-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 274.35 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 81438970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).