5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid

C10H6N2O2S — CID 5101518

IUPAC5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
SMILESO=C(O)c1cc2c(nc3ccccn32)s1
InChIInChI=1S/C10H6N2O2S/c13-10(14)7-5-6-9(15-7)11-8-3-1-2-4-12(6)8/h1-5H,(H,13,14)
InChIKeyDZJHCXAWQGHBST-UHFFFAOYSA-N
MW218.24 g/mol
LogP2.25
Rot. Bonds1

About 5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid

5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid (PubChem CID 5101518) has the molecular formula C10H6N2O2S and a molecular weight of 218.24 g/mol. Its IUPAC name is 5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
PubChem CID5101518
Molecular FormulaC10H6N2O2S
Molecular Weight218.24 g/mol
Exact Mass218.01
IUPAC Name5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
SMILESO=C(O)c1cc2c(nc3ccccn32)s1
InChIInChI=1S/C10H6N2O2S/c13-10(14)7-5-6-9(15-7)11-8-3-1-2-4-12(6)8/h1-5H,(H,13,14)
InChIKeyDZJHCXAWQGHBST-UHFFFAOYSA-N
XLogP2.25
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid?
The IUPAC name of 5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid (CID 5101518) is 5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid.
What is the SMILES notation for 5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid?
The canonical SMILES for 5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid is O=C(O)c1cc2c(nc3ccccn32)s1.
What is the InChIKey of 5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid?
The InChIKey is DZJHCXAWQGHBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O2S/c13-10(14)7-5-6-9(15-7)11-8-3-1-2-4-12(6)8/h1-5H,(H,13,14).
What are the key properties of 5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid?
5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid has a molecular weight of 218.24 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid is sourced from PubChem (CID 5101518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).