2-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]sulfanylpyridine-3-carboxylic acid

C15H9N3O6S — CID 10237093

IUPAC2-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]sulfanylpyridine-3-carboxylic acid
SMILESO=C1NC(=O)C(=Cc2ccc(Sc3ncccc3C(=O)O)o2)C(=O)N1
InChIInChI=1S/C15H9N3O6S/c19-11-9(12(20)18-15(23)17-11)6-7-3-4-10(24-7)25-13-8(14(21)22)2-1-5-16-13/h1-6H,(H,21,22)(H2,17,18,19,20,23)
InChIKeyWLGKIWHNMCFHIR-UHFFFAOYSA-N
MW359.32 g/mol
LogP1.27
Rot. Bonds4

About 2-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]sulfanylpyridine-3-carboxylic acid

2-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 10237093) has the molecular formula C15H9N3O6S and a molecular weight of 359.32 g/mol. Its IUPAC name is 2-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID10237093
Molecular FormulaC15H9N3O6S
Molecular Weight359.32 g/mol
Exact Mass359.02
IUPAC Name2-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]sulfanylpyridine-3-carboxylic acid
SMILESO=C1NC(=O)C(=Cc2ccc(Sc3ncccc3C(=O)O)o2)C(=O)N1
InChIInChI=1S/C15H9N3O6S/c19-11-9(12(20)18-15(23)17-11)6-7-3-4-10(24-7)25-13-8(14(21)22)2-1-5-16-13/h1-6H,(H,21,22)(H2,17,18,19,20,23)
InChIKeyWLGKIWHNMCFHIR-UHFFFAOYSA-N
XLogP1.27
TPSA138.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]sulfanylpyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126153916
2-[(2-oxo-1H-pyrazin-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 114570693
2-[(3-carbamoyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 24694206
2-pyridazin-3-ylsulfanylpyridine-3-carboxylic acid
CID 62482824
2-(trisulfanyl)pyridine-3-carboxylic acid
CID 129081855
2-(propyldisulfanyl)pyridine-3-carboxylic acid
CID 86193847
2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 11644442
2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 43395315
2-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 64588756
2-(4-cyanopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 107548795
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 60702126
1-(1,3-benzodioxol-5-yl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2883819

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]sulfanylpyridine-3-carboxylic acid (CID 10237093) is 2-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]sulfanylpyridine-3-carboxylic acid is O=C1NC(=O)C(=Cc2ccc(Sc3ncccc3C(=O)O)o2)C(=O)N1.
What is the InChIKey of 2-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is WLGKIWHNMCFHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O6S/c19-11-9(12(20)18-15(23)17-11)6-7-3-4-10(24-7)25-13-8(14(21)22)2-1-5-16-13/h1-6H,(H,21,22)(H2,17,18,19,20,23).
What are the key properties of 2-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]sulfanylpyridine-3-carboxylic acid?
2-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 359.32 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 10237093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).