3-(2-amino-4-carboxyphenyl)sulfanylpyridine-2-carboxylic acid

C13H10N2O4S — CID 70302442

IUPAC3-(2-amino-4-carboxyphenyl)sulfanylpyridine-2-carboxylic acid
SMILESNc1cc(C(=O)O)ccc1Sc1cccnc1C(=O)O
InChIInChI=1S/C13H10N2O4S/c14-8-6-7(12(16)17)3-4-9(8)20-10-2-1-5-15-11(10)13(18)19/h1-6H,14H2,(H,16,17)(H,18,19)
InChIKeyIVFLJUSWFGVZQF-UHFFFAOYSA-N
MW290.30 g/mol
LogP2.21
Rot. Bonds4

About 3-(2-amino-4-carboxyphenyl)sulfanylpyridine-2-carboxylic acid

3-(2-amino-4-carboxyphenyl)sulfanylpyridine-2-carboxylic acid (PubChem CID 70302442) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is 3-(2-amino-4-carboxyphenyl)sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-amino-4-carboxyphenyl)sulfanylpyridine-2-carboxylic acid
PubChem CID70302442
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Name3-(2-amino-4-carboxyphenyl)sulfanylpyridine-2-carboxylic acid
SMILESNc1cc(C(=O)O)ccc1Sc1cccnc1C(=O)O
InChIInChI=1S/C13H10N2O4S/c14-8-6-7(12(16)17)3-4-9(8)20-10-2-1-5-15-11(10)13(18)19/h1-6H,14H2,(H,16,17)(H,18,19)
InChIKeyIVFLJUSWFGVZQF-UHFFFAOYSA-N
XLogP2.21
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-carboxyphenyl)sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 3-(2-amino-4-carboxyphenyl)sulfanylpyridine-2-carboxylic acid (CID 70302442) is 3-(2-amino-4-carboxyphenyl)sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-(2-amino-4-carboxyphenyl)sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 3-(2-amino-4-carboxyphenyl)sulfanylpyridine-2-carboxylic acid is Nc1cc(C(=O)O)ccc1Sc1cccnc1C(=O)O.
What is the InChIKey of 3-(2-amino-4-carboxyphenyl)sulfanylpyridine-2-carboxylic acid?
The InChIKey is IVFLJUSWFGVZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S/c14-8-6-7(12(16)17)3-4-9(8)20-10-2-1-5-15-11(10)13(18)19/h1-6H,14H2,(H,16,17)(H,18,19).
What are the key properties of 3-(2-amino-4-carboxyphenyl)sulfanylpyridine-2-carboxylic acid?
3-(2-amino-4-carboxyphenyl)sulfanylpyridine-2-carboxylic acid has a molecular weight of 290.30 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-carboxyphenyl)sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 70302442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).