3,8-dithia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one

C11H11N3OS2 — CID 12724306

IUPAC3,8-dithia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one
SMILESO=C1CN2Cc3c(sc4c3SCCC4)N=C2N1
InChIInChI=1S/C11H11N3OS2/c15-8-5-14-4-6-9-7(2-1-3-16-9)17-10(6)13-11(14)12-8/h1-5H2,(H,12,13,15)
InChIKeyKPPIHZGUYLZBHZ-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.72
Rot. Bonds

About 3,8-dithia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one

3,8-dithia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one (PubChem CID 12724306) has the molecular formula C11H11N3OS2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 3,8-dithia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one.

Molecular Properties

Compound Name3,8-dithia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one
PubChem CID12724306
Molecular FormulaC11H11N3OS2
Molecular Weight265.36 g/mol
Exact Mass265.03
IUPAC Name3,8-dithia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one
SMILESO=C1CN2Cc3c(sc4c3SCCC4)N=C2N1
InChIInChI=1S/C11H11N3OS2/c15-8-5-14-4-6-9-7(2-1-3-16-9)17-10(6)13-11(14)12-8/h1-5H2,(H,12,13,15)
InChIKeyKPPIHZGUYLZBHZ-UHFFFAOYSA-N
XLogP1.72
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,8-dithia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,8-dithia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one?
The IUPAC name of 3,8-dithia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one (CID 12724306) is 3,8-dithia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one.
What is the SMILES notation for 3,8-dithia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one?
The canonical SMILES for 3,8-dithia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one is O=C1CN2Cc3c(sc4c3SCCC4)N=C2N1.
What is the InChIKey of 3,8-dithia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one?
The InChIKey is KPPIHZGUYLZBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS2/c15-8-5-14-4-6-9-7(2-1-3-16-9)17-10(6)13-11(14)12-8/h1-5H2,(H,12,13,15).
What are the key properties of 3,8-dithia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one?
3,8-dithia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one has a molecular weight of 265.36 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dithia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one is sourced from PubChem (CID 12724306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).