6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4-triene-8,10,13-trione

C9H5N3O3S — CID 14906136

IUPAC6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4-triene-8,10,13-trione
SMILESO=c1[nH][nH]c(=O)c2c(=O)c3sccc3[nH]c12
InChIInChI=1S/C9H5N3O3S/c13-6-4-5(9(15)12-11-8(4)14)10-3-1-2-16-7(3)6/h1-2H,(H,10,13)(H,11,14)(H,12,15)
InChIKeyRGYZJVTVTALEJJ-UHFFFAOYSA-N
MW235.22 g/mol
LogP0.12
Rot. Bonds

About 6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4-triene-8,10,13-trione

6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4-triene-8,10,13-trione (PubChem CID 14906136) has the molecular formula C9H5N3O3S and a molecular weight of 235.22 g/mol. Its IUPAC name is 6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4-triene-8,10,13-trione.

Molecular Properties

Compound Name6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4-triene-8,10,13-trione
PubChem CID14906136
Molecular FormulaC9H5N3O3S
Molecular Weight235.22 g/mol
Exact Mass235.01
IUPAC Name6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4-triene-8,10,13-trione
SMILESO=c1[nH][nH]c(=O)c2c(=O)c3sccc3[nH]c12
InChIInChI=1S/C9H5N3O3S/c13-6-4-5(9(15)12-11-8(4)14)10-3-1-2-16-7(3)6/h1-2H,(H,10,13)(H,11,14)(H,12,15)
InChIKeyRGYZJVTVTALEJJ-UHFFFAOYSA-N
XLogP0.12
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7-fluoro-3,5-dihydro-2H-pyridazino[4,5-b]quinoline-1,4,10-trione
CID 18929961
10,13-bis[2-(dimethylamino)ethylamino]-6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,10,12-pentaen-8-one
CID 10474610
4-sulfanylidene-1H-thieno[3,2-d]pyrimidin-2-one
CID 119093676
7-fluoro-4H-thieno[3,2-b]pyridin-5-one
CID 154953939
5-cyclopropyl-4H-thieno[3,2-b]pyridin-7-one
CID 66350432
5,12,17-trithia-3,21-diazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),6,10,13,16(20),18-octaene
CID 102580102
7-(trifluoromethyl)-4H-thieno[3,2-b]pyridin-5-one
CID 168966904
7-oxo-4H-thieno[3,2-b]pyridine-6-carboxylic acid
CID 11008836
7-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide
CID 67551476
2-hydroxyethyl(trimethyl)azanium;7-iodo-3,5-dihydro-2H-pyridazino[4,5-b]quinoline-1,4,10-trione
CID 18929954
2,4-dihydro-1H-pyrazolo[4,3-b]pyridine-3,5-dione
CID 67281906
13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene
CID 58420654

Frequently Asked Questions

What is the IUPAC name of 6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4-triene-8,10,13-trione?
The IUPAC name of 6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4-triene-8,10,13-trione (CID 14906136) is 6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4-triene-8,10,13-trione.
What is the SMILES notation for 6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4-triene-8,10,13-trione?
The canonical SMILES for 6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4-triene-8,10,13-trione is O=c1[nH][nH]c(=O)c2c(=O)c3sccc3[nH]c12.
What is the InChIKey of 6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4-triene-8,10,13-trione?
The InChIKey is RGYZJVTVTALEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O3S/c13-6-4-5(9(15)12-11-8(4)14)10-3-1-2-16-7(3)6/h1-2H,(H,10,13)(H,11,14)(H,12,15).
What are the key properties of 6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4-triene-8,10,13-trione?
6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4-triene-8,10,13-trione has a molecular weight of 235.22 g/mol, XLogP of 0.12, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4-triene-8,10,13-trione is sourced from PubChem (CID 14906136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).