(13S)-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 95132881

IUPAC(13S)-13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
SMILESO=C1C[C@H](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)/t11-/m1/s1
InChIKeyCKGDOEKLRCIHEW-LLVKDONJSA-N
MW350.40 g/mol
LogP2.80
Rot. Bonds1

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

(13S)-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 95132881) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is (13S)-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 Name(13S)-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 CID95132881
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name(13S)-13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
SMILESO=C1C[C@H](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)/t11-/m1/s1
InChIKeyCKGDOEKLRCIHEW-LLVKDONJSA-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 (13S)-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 (13S)-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 95132881) is (13S)-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 (13S)-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 (13S)-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=C1C[C@H](c2ccc3cccc(O)c3n2)c2c(nc3sccn23)CN1.
What is the InChIKey of (13S)-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-LLVKDONJSA-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)/t11-/m1/s1.
What are the key properties of (13S)-13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
(13S)-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 (13S)-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 95132881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).