9-quinolin-6-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one

C18H11N3O2S — CID 75489677

IUPAC9-quinolin-6-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
SMILESO=C1CC(c2ccc3ncccc3c2)c2c(ccc3nsnc23)O1
InChIInChI=1S/C18H11N3O2S/c22-16-9-12(10-3-4-13-11(8-10)2-1-7-19-13)17-15(23-16)6-5-14-18(17)21-24-20-14/h1-8,12H,9H2
InChIKeyFCSMJRYJKLCYOQ-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.68
Rot. Bonds1

About 9-quinolin-6-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one

9-quinolin-6-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one (PubChem CID 75489677) has the molecular formula C18H11N3O2S and a molecular weight of 333.37 g/mol. Its IUPAC name is 9-quinolin-6-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one.

Molecular Properties

Compound Name9-quinolin-6-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
PubChem CID75489677
Molecular FormulaC18H11N3O2S
Molecular Weight333.37 g/mol
Exact Mass333.06
IUPAC Name9-quinolin-6-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
SMILESO=C1CC(c2ccc3ncccc3c2)c2c(ccc3nsnc23)O1
InChIInChI=1S/C18H11N3O2S/c22-16-9-12(10-3-4-13-11(8-10)2-1-7-19-13)17-15(23-16)6-5-14-18(17)21-24-20-14/h1-8,12H,9H2
InChIKeyFCSMJRYJKLCYOQ-UHFFFAOYSA-N
XLogP3.68
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-quinolin-6-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The IUPAC name of 9-quinolin-6-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one (CID 75489677) is 9-quinolin-6-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one.
What is the SMILES notation for 9-quinolin-6-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The canonical SMILES for 9-quinolin-6-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one is O=C1CC(c2ccc3ncccc3c2)c2c(ccc3nsnc23)O1.
What is the InChIKey of 9-quinolin-6-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The InChIKey is FCSMJRYJKLCYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O2S/c22-16-9-12(10-3-4-13-11(8-10)2-1-7-19-13)17-15(23-16)6-5-14-18(17)21-24-20-14/h1-8,12H,9H2.
What are the key properties of 9-quinolin-6-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
9-quinolin-6-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one has a molecular weight of 333.37 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-quinolin-6-yl-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one is sourced from PubChem (CID 75489677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).