5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

C11H9N3O2S — CID 11230382

IUPAC5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCCn1c(=O)[nH]c2c(sc3ncccc32)c1=O
InChIInChI=1S/C11H9N3O2S/c1-2-14-10(15)8-7(13-11(14)16)6-4-3-5-12-9(6)17-8/h3-5H,2H2,1H3,(H,13,16)
InChIKeyKLYFUPNQWITFNO-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.32
Rot. Bonds1

About 5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (PubChem CID 11230382) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.

Molecular Properties

Compound Name5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
PubChem CID11230382
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCCn1c(=O)[nH]c2c(sc3ncccc32)c1=O
InChIInChI=1S/C11H9N3O2S/c1-2-14-10(15)8-7(13-11(14)16)6-4-3-5-12-9(6)17-8/h3-5H,2H2,1H3,(H,13,16)
InChIKeyKLYFUPNQWITFNO-UHFFFAOYSA-N
XLogP1.32
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 95186479
5-(2,4-dichlorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 11473961
5-butyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 10383314
5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 98188077
ethane;3-ethyl-1H-imidazo[4,5-b]pyridin-2-one
CID 91018221
5-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 10718317
5-[2-[(3aR,9bR)-9-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]butyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;hydrochloride
CID 22869247
3-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 134794147
1-ethylquinazoline-2,4-dione
CID 825310
6-(chloromethyl)-3-ethyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170981691
4-[(3-chlorophenyl)methylsulfanyl]-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50769922
N-(4-fluorophenyl)-2-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50834023

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The IUPAC name of 5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (CID 11230382) is 5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.
What is the SMILES notation for 5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The canonical SMILES for 5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is CCn1c(=O)[nH]c2c(sc3ncccc32)c1=O.
What is the InChIKey of 5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The InChIKey is KLYFUPNQWITFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c1-2-14-10(15)8-7(13-11(14)16)6-4-3-5-12-9(6)17-8/h3-5H,2H2,1H3,(H,13,16).
What are the key properties of 5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione has a molecular weight of 247.28 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is sourced from PubChem (CID 11230382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).