12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-5-carboxylic acid

C10H8N2O3S — CID 117275173

IUPAC12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-5-carboxylic acid
SMILESO=C(O)C1CCc2c1sc1nc[nH]c(=O)c21
InChIInChI=1S/C10H8N2O3S/c13-8-6-4-1-2-5(10(14)15)7(4)16-9(6)12-3-11-8/h3,5H,1-2H2,(H,14,15)(H,11,12,13)
InChIKeyRDSTVQMUONFGLA-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.10
Rot. Bonds1

About 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-5-carboxylic acid

12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-5-carboxylic acid (PubChem CID 117275173) has the molecular formula C10H8N2O3S and a molecular weight of 236.25 g/mol. Its IUPAC name is 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-5-carboxylic acid.

Molecular Properties

Compound Name12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-5-carboxylic acid
PubChem CID117275173
Molecular FormulaC10H8N2O3S
Molecular Weight236.25 g/mol
Exact Mass236.03
IUPAC Name12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-5-carboxylic acid
SMILESO=C(O)C1CCc2c1sc1nc[nH]c(=O)c21
InChIInChI=1S/C10H8N2O3S/c13-8-6-4-1-2-5(10(14)15)7(4)16-9(6)12-3-11-8/h3,5H,1-2H2,(H,14,15)(H,11,12,13)
InChIKeyRDSTVQMUONFGLA-UHFFFAOYSA-N
XLogP1.10
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-5-carboxylic acid?
The IUPAC name of 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-5-carboxylic acid (CID 117275173) is 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-5-carboxylic acid.
What is the SMILES notation for 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-5-carboxylic acid?
The canonical SMILES for 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-5-carboxylic acid is O=C(O)C1CCc2c1sc1nc[nH]c(=O)c21.
What is the InChIKey of 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-5-carboxylic acid?
The InChIKey is RDSTVQMUONFGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S/c13-8-6-4-1-2-5(10(14)15)7(4)16-9(6)12-3-11-8/h3,5H,1-2H2,(H,14,15)(H,11,12,13).
What are the key properties of 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-5-carboxylic acid?
12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-5-carboxylic acid has a molecular weight of 236.25 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-5-carboxylic acid is sourced from PubChem (CID 117275173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).