4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid

C20H19N3O5S — CID 170935976

IUPAC4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid
SMILESCCC1(CC)CC(=O)c2cc(-c3nc(-c4ccnc(S(=O)O)c4)no3)ccc2O1
InChIInChI=1S/C20H19N3O5S/c1-3-20(4-2)11-15(24)14-9-13(5-6-16(14)27-20)19-22-18(23-28-19)12-7-8-21-17(10-12)29(25)26/h5-10H,3-4,11H2,1-2H3,(H,25,26)
InChIKeyIRUQXGKCNAMDJU-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.90
Rot. Bonds5

About 4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid

4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid (PubChem CID 170935976) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid.

Molecular Properties

Compound Name4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid
PubChem CID170935976
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid
SMILESCCC1(CC)CC(=O)c2cc(-c3nc(-c4ccnc(S(=O)O)c4)no3)ccc2O1
InChIInChI=1S/C20H19N3O5S/c1-3-20(4-2)11-15(24)14-9-13(5-6-16(14)27-20)19-22-18(23-28-19)12-7-8-21-17(10-12)29(25)26/h5-10H,3-4,11H2,1-2H3,(H,25,26)
InChIKeyIRUQXGKCNAMDJU-UHFFFAOYSA-N
XLogP3.90
TPSA115.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid?
The IUPAC name of 4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid (CID 170935976) is 4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid.
What is the SMILES notation for 4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid?
The canonical SMILES for 4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid is CCC1(CC)CC(=O)c2cc(-c3nc(-c4ccnc(S(=O)O)c4)no3)ccc2O1.
What is the InChIKey of 4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid?
The InChIKey is IRUQXGKCNAMDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-3-20(4-2)11-15(24)14-9-13(5-6-16(14)27-20)19-22-18(23-28-19)12-7-8-21-17(10-12)29(25)26/h5-10H,3-4,11H2,1-2H3,(H,25,26).
What are the key properties of 4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid?
4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid has a molecular weight of 413.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid is sourced from PubChem (CID 170935976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).