13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

C18H14N4O2S — CID 50971489

IUPAC13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
SMILESO=C1CC(c2ccc3cccc(O)c3n2)c2c(nc3sccn23)CN1
InChIInChI=1S/C18H14N4O2S/c23-14-3-1-2-10-4-5-12(20-16(10)14)11-8-15(24)19-9-13-17(11)22-6-7-25-18(22)21-13/h1-7,11,23H,8-9H2,(H,19,24)
InChIKeyCKGDOEKLRCIHEW-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.80
Rot. Bonds1

About 13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one (PubChem CID 50971489) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one.

Molecular Properties

Compound Name13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
PubChem CID50971489
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
SMILESO=C1CC(c2ccc3cccc(O)c3n2)c2c(nc3sccn23)CN1
InChIInChI=1S/C18H14N4O2S/c23-14-3-1-2-10-4-5-12(20-16(10)14)11-8-15(24)19-9-13-17(11)22-6-7-25-18(22)21-13/h1-7,11,23H,8-9H2,(H,19,24)
InChIKeyCKGDOEKLRCIHEW-UHFFFAOYSA-N
XLogP2.80
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
The IUPAC name of 13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one (CID 50971489) is 13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one.
What is the SMILES notation for 13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
The canonical SMILES for 13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one is O=C1CC(c2ccc3cccc(O)c3n2)c2c(nc3sccn23)CN1.
What is the InChIKey of 13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
The InChIKey is CKGDOEKLRCIHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c23-14-3-1-2-10-4-5-12(20-16(10)14)11-8-15(24)19-9-13-17(11)22-6-7-25-18(22)21-13/h1-7,11,23H,8-9H2,(H,19,24).
What are the key properties of 13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one has a molecular weight of 350.40 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one is sourced from PubChem (CID 50971489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).