4,5-dimethyl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2,12-dione

C11H11N3O2S — CID 619283

IUPAC4,5-dimethyl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2,12-dione
SMILESCc1sc2nc3n(c(=O)c2c1C)NC(=O)CC3
InChIInChI=1S/C11H11N3O2S/c1-5-6(2)17-10-9(5)11(16)14-7(12-10)3-4-8(15)13-14/h3-4H2,1-2H3,(H,13,15)
InChIKeyXQOOUBGYHBVJRO-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.09
Rot. Bonds

About 4,5-dimethyl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2,12-dione

4,5-dimethyl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2,12-dione (PubChem CID 619283) has the molecular formula C11H11N3O2S and a molecular weight of 249.29 g/mol. Its IUPAC name is 4,5-dimethyl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2,12-dione.

Molecular Properties

Compound Name4,5-dimethyl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2,12-dione
PubChem CID619283
Molecular FormulaC11H11N3O2S
Molecular Weight249.29 g/mol
Exact Mass249.06
IUPAC Name4,5-dimethyl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2,12-dione
SMILESCc1sc2nc3n(c(=O)c2c1C)NC(=O)CC3
InChIInChI=1S/C11H11N3O2S/c1-5-6(2)17-10-9(5)11(16)14-7(12-10)3-4-8(15)13-14/h3-4H2,1-2H3,(H,13,15)
InChIKeyXQOOUBGYHBVJRO-UHFFFAOYSA-N
XLogP1.09
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2,12-dione?
The IUPAC name of 4,5-dimethyl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2,12-dione (CID 619283) is 4,5-dimethyl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2,12-dione.
What is the SMILES notation for 4,5-dimethyl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2,12-dione?
The canonical SMILES for 4,5-dimethyl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2,12-dione is Cc1sc2nc3n(c(=O)c2c1C)NC(=O)CC3.
What is the InChIKey of 4,5-dimethyl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2,12-dione?
The InChIKey is XQOOUBGYHBVJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-5-6(2)17-10-9(5)11(16)14-7(12-10)3-4-8(15)13-14/h3-4H2,1-2H3,(H,13,15).
What are the key properties of 4,5-dimethyl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2,12-dione?
4,5-dimethyl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2,12-dione has a molecular weight of 249.29 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-2,12-dione is sourced from PubChem (CID 619283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).