10-phenyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione

C15H11N3O2S — CID 5296672

IUPAC10-phenyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione
SMILESO=C1CC(c2ccccc2)c2c(n3ccsc3nc2=O)N1
InChIInChI=1S/C15H11N3O2S/c19-11-8-10(9-4-2-1-3-5-9)12-13(16-11)18-6-7-21-15(18)17-14(12)20/h1-7,10H,8H2,(H,16,19)
InChIKeyLFRHPNFOVLOABZ-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.23
Rot. Bonds1

About 10-phenyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione

10-phenyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione (PubChem CID 5296672) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 10-phenyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione.

Molecular Properties

Compound Name10-phenyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione
PubChem CID5296672
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name10-phenyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione
SMILESO=C1CC(c2ccccc2)c2c(n3ccsc3nc2=O)N1
InChIInChI=1S/C15H11N3O2S/c19-11-8-10(9-4-2-1-3-5-9)12-13(16-11)18-6-7-21-15(18)17-14(12)20/h1-7,10H,8H2,(H,16,19)
InChIKeyLFRHPNFOVLOABZ-UHFFFAOYSA-N
XLogP2.23
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-phenyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione?
The IUPAC name of 10-phenyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione (CID 5296672) is 10-phenyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione.
What is the SMILES notation for 10-phenyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione?
The canonical SMILES for 10-phenyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione is O=C1CC(c2ccccc2)c2c(n3ccsc3nc2=O)N1.
What is the InChIKey of 10-phenyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione?
The InChIKey is LFRHPNFOVLOABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c19-11-8-10(9-4-2-1-3-5-9)12-13(16-11)18-6-7-21-15(18)17-14(12)20/h1-7,10H,8H2,(H,16,19).
What are the key properties of 10-phenyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione?
10-phenyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione has a molecular weight of 297.34 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione is sourced from PubChem (CID 5296672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).