(2-methylquinolin-8-yl) 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonate

C17H13N3O4S — CID 60620724

IUPAC(2-methylquinolin-8-yl) 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3cnc4onc(C)c4c3)c2n1
InChIInChI=1S/C17H13N3O4S/c1-10-6-7-12-4-3-5-15(16(12)19-10)24-25(21,22)13-8-14-11(2)20-23-17(14)18-9-13/h3-9H,1-2H3
InChIKeyYMRBXGLOHFCUSG-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.16
Rot. Bonds3

About (2-methylquinolin-8-yl) 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonate

(2-methylquinolin-8-yl) 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonate (PubChem CID 60620724) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonate
PubChem CID60620724
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name(2-methylquinolin-8-yl) 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3cnc4onc(C)c4c3)c2n1
InChIInChI=1S/C17H13N3O4S/c1-10-6-7-12-4-3-5-15(16(12)19-10)24-25(21,22)13-8-14-11(2)20-23-17(14)18-9-13/h3-9H,1-2H3
InChIKeyYMRBXGLOHFCUSG-UHFFFAOYSA-N
XLogP3.16
TPSA95.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonate?
The IUPAC name of (2-methylquinolin-8-yl) 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonate (CID 60620724) is (2-methylquinolin-8-yl) 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonate.
What is the SMILES notation for (2-methylquinolin-8-yl) 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonate?
The canonical SMILES for (2-methylquinolin-8-yl) 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonate is Cc1ccc2cccc(OS(=O)(=O)c3cnc4onc(C)c4c3)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonate?
The InChIKey is YMRBXGLOHFCUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-10-6-7-12-4-3-5-15(16(12)19-10)24-25(21,22)13-8-14-11(2)20-23-17(14)18-9-13/h3-9H,1-2H3.
What are the key properties of (2-methylquinolin-8-yl) 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonate?
(2-methylquinolin-8-yl) 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonate has a molecular weight of 355.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-8-yl) 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonate is sourced from PubChem (CID 60620724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).