2-(5-thia-2,7-diazatricyclo[6.6.0.02,6]tetradeca-1(8),3,6-trien-3-yl)acetic acid

C13H16N2O2S — CID 43464891

IUPAC2-(5-thia-2,7-diazatricyclo[6.6.0.02,6]tetradeca-1(8),3,6-trien-3-yl)acetic acid
SMILESO=C(O)Cc1csc2nc3c(n12)CCCCCC3
InChIInChI=1S/C13H16N2O2S/c16-12(17)7-9-8-18-13-14-10-5-3-1-2-4-6-11(10)15(9)13/h8H,1-7H2,(H,16,17)
InChIKeyLLNJTCVDCQKCIL-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.68
Rot. Bonds2

About 2-(5-thia-2,7-diazatricyclo[6.6.0.02,6]tetradeca-1(8),3,6-trien-3-yl)acetic acid

2-(5-thia-2,7-diazatricyclo[6.6.0.02,6]tetradeca-1(8),3,6-trien-3-yl)acetic acid (PubChem CID 43464891) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(5-thia-2,7-diazatricyclo[6.6.0.02,6]tetradeca-1(8),3,6-trien-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-thia-2,7-diazatricyclo[6.6.0.02,6]tetradeca-1(8),3,6-trien-3-yl)acetic acid
PubChem CID43464891
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-(5-thia-2,7-diazatricyclo[6.6.0.02,6]tetradeca-1(8),3,6-trien-3-yl)acetic acid
SMILESO=C(O)Cc1csc2nc3c(n12)CCCCCC3
InChIInChI=1S/C13H16N2O2S/c16-12(17)7-9-8-18-13-14-10-5-3-1-2-4-6-11(10)15(9)13/h8H,1-7H2,(H,16,17)
InChIKeyLLNJTCVDCQKCIL-UHFFFAOYSA-N
XLogP2.68
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-thia-2,7-diazatricyclo[6.6.0.02,6]tetradeca-1(8),3,6-trien-3-yl)acetic acid?
The IUPAC name of 2-(5-thia-2,7-diazatricyclo[6.6.0.02,6]tetradeca-1(8),3,6-trien-3-yl)acetic acid (CID 43464891) is 2-(5-thia-2,7-diazatricyclo[6.6.0.02,6]tetradeca-1(8),3,6-trien-3-yl)acetic acid.
What is the SMILES notation for 2-(5-thia-2,7-diazatricyclo[6.6.0.02,6]tetradeca-1(8),3,6-trien-3-yl)acetic acid?
The canonical SMILES for 2-(5-thia-2,7-diazatricyclo[6.6.0.02,6]tetradeca-1(8),3,6-trien-3-yl)acetic acid is O=C(O)Cc1csc2nc3c(n12)CCCCCC3.
What is the InChIKey of 2-(5-thia-2,7-diazatricyclo[6.6.0.02,6]tetradeca-1(8),3,6-trien-3-yl)acetic acid?
The InChIKey is LLNJTCVDCQKCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c16-12(17)7-9-8-18-13-14-10-5-3-1-2-4-6-11(10)15(9)13/h8H,1-7H2,(H,16,17).
What are the key properties of 2-(5-thia-2,7-diazatricyclo[6.6.0.02,6]tetradeca-1(8),3,6-trien-3-yl)acetic acid?
2-(5-thia-2,7-diazatricyclo[6.6.0.02,6]tetradeca-1(8),3,6-trien-3-yl)acetic acid has a molecular weight of 264.35 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-thia-2,7-diazatricyclo[6.6.0.02,6]tetradeca-1(8),3,6-trien-3-yl)acetic acid is sourced from PubChem (CID 43464891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).