9-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylic acid

C11H9N3O3S — CID 123624656

IUPAC9-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylic acid
SMILESCC1NC(=O)c2sccc2-n2cnc(C(=O)O)c21
InChIInChI=1S/C11H9N3O3S/c1-5-8-7(11(16)17)12-4-14(8)6-2-3-18-9(6)10(15)13-5/h2-5H,1H3,(H,13,15)(H,16,17)
InChIKeyIGFLBYJCTOWBFY-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.44
Rot. Bonds1

About 9-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylic acid

9-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylic acid (PubChem CID 123624656) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 9-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name9-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylic acid
PubChem CID123624656
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name9-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylic acid
SMILESCC1NC(=O)c2sccc2-n2cnc(C(=O)O)c21
InChIInChI=1S/C11H9N3O3S/c1-5-8-7(11(16)17)12-4-14(8)6-2-3-18-9(6)10(15)13-5/h2-5H,1H3,(H,13,15)(H,16,17)
InChIKeyIGFLBYJCTOWBFY-UHFFFAOYSA-N
XLogP1.44
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylic acid?
The IUPAC name of 9-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylic acid (CID 123624656) is 9-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylic acid.
What is the SMILES notation for 9-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylic acid?
The canonical SMILES for 9-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylic acid is CC1NC(=O)c2sccc2-n2cnc(C(=O)O)c21.
What is the InChIKey of 9-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylic acid?
The InChIKey is IGFLBYJCTOWBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c1-5-8-7(11(16)17)12-4-14(8)6-2-3-18-9(6)10(15)13-5/h2-5H,1H3,(H,13,15)(H,16,17).
What are the key properties of 9-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylic acid?
9-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylic acid has a molecular weight of 263.28 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylic acid is sourced from PubChem (CID 123624656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).