13,13-dioxo-13λ6-thia-1,5,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one

C11H13N3O3S — CID 80520491

IUPAC13,13-dioxo-13λ6-thia-1,5,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
SMILESO=C1CC2CS(=O)(=O)CCN2c2ccncc2N1
InChIInChI=1S/C11H13N3O3S/c15-11-5-8-7-18(16,17)4-3-14(8)10-1-2-12-6-9(10)13-11/h1-2,6,8H,3-5,7H2,(H,13,15)
InChIKeyIPABKGHTOBFESV-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.03
Rot. Bonds

About 13,13-dioxo-13λ6-thia-1,5,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one

13,13-dioxo-13λ6-thia-1,5,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one (PubChem CID 80520491) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 13,13-dioxo-13λ6-thia-1,5,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name13,13-dioxo-13λ6-thia-1,5,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
PubChem CID80520491
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name13,13-dioxo-13λ6-thia-1,5,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
SMILESO=C1CC2CS(=O)(=O)CCN2c2ccncc2N1
InChIInChI=1S/C11H13N3O3S/c15-11-5-8-7-18(16,17)4-3-14(8)10-1-2-12-6-9(10)13-11/h1-2,6,8H,3-5,7H2,(H,13,15)
InChIKeyIPABKGHTOBFESV-UHFFFAOYSA-N
XLogP0.03
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13,13-dioxo-13λ6-thia-1,5,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one?
The IUPAC name of 13,13-dioxo-13λ6-thia-1,5,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one (CID 80520491) is 13,13-dioxo-13λ6-thia-1,5,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one.
What is the SMILES notation for 13,13-dioxo-13λ6-thia-1,5,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one?
The canonical SMILES for 13,13-dioxo-13λ6-thia-1,5,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one is O=C1CC2CS(=O)(=O)CCN2c2ccncc2N1.
What is the InChIKey of 13,13-dioxo-13λ6-thia-1,5,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one?
The InChIKey is IPABKGHTOBFESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c15-11-5-8-7-18(16,17)4-3-14(8)10-1-2-12-6-9(10)13-11/h1-2,6,8H,3-5,7H2,(H,13,15).
What are the key properties of 13,13-dioxo-13λ6-thia-1,5,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one?
13,13-dioxo-13λ6-thia-1,5,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one has a molecular weight of 267.31 g/mol, XLogP of 0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dioxo-13λ6-thia-1,5,8-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 80520491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).