2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)pyridine-3-carboxylic acid

C15H11N3O2S2 — CID 2377756

IUPAC2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Sc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C15H11N3O2S2/c19-15(20)9-4-2-6-16-12(9)22-14-11-8-3-1-5-10(8)21-13(11)17-7-18-14/h2,4,6-7H,1,3,5H2,(H,19,20)
InChIKeySUTUUAVFYZIJSH-UHFFFAOYSA-N
MW329.41 g/mol
LogP3.42
Rot. Bonds3

About 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)pyridine-3-carboxylic acid

2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 2377756) has the molecular formula C15H11N3O2S2 and a molecular weight of 329.41 g/mol. Its IUPAC name is 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)pyridine-3-carboxylic acid
PubChem CID2377756
Molecular FormulaC15H11N3O2S2
Molecular Weight329.41 g/mol
Exact Mass329.03
IUPAC Name2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Sc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C15H11N3O2S2/c19-15(20)9-4-2-6-16-12(9)22-14-11-8-3-1-5-10(8)21-13(11)17-7-18-14/h2,4,6-7H,1,3,5H2,(H,19,20)
InChIKeySUTUUAVFYZIJSH-UHFFFAOYSA-N
XLogP3.42
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)pyridine-3-carboxylic acid (CID 2377756) is 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)pyridine-3-carboxylic acid is O=C(O)c1cccnc1Sc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is SUTUUAVFYZIJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S2/c19-15(20)9-4-2-6-16-12(9)22-14-11-8-3-1-5-10(8)21-13(11)17-7-18-14/h2,4,6-7H,1,3,5H2,(H,19,20).
What are the key properties of 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)pyridine-3-carboxylic acid?
2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 329.41 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 2377756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).