4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoic acid

C14H19N3O2S — CID 80663011

IUPAC4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoic acid
SMILESCCN1CCc2nc3scc(CCCC(=O)O)n3c2C1
InChIInChI=1S/C14H19N3O2S/c1-2-16-7-6-11-12(8-16)17-10(4-3-5-13(18)19)9-20-14(17)15-11/h9H,2-8H2,1H3,(H,18,19)
InChIKeyLIPNYTCJDMCFJY-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.18
Rot. Bonds5

About 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoic acid

4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoic acid (PubChem CID 80663011) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoic acid
PubChem CID80663011
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoic acid
SMILESCCN1CCc2nc3scc(CCCC(=O)O)n3c2C1
InChIInChI=1S/C14H19N3O2S/c1-2-16-7-6-11-12(8-16)17-10(4-3-5-13(18)19)9-20-14(17)15-11/h9H,2-8H2,1H3,(H,18,19)
InChIKeyLIPNYTCJDMCFJY-UHFFFAOYSA-N
XLogP2.18
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoic acid?
The IUPAC name of 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoic acid (CID 80663011) is 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoic acid.
What is the SMILES notation for 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoic acid?
The canonical SMILES for 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoic acid is CCN1CCc2nc3scc(CCCC(=O)O)n3c2C1.
What is the InChIKey of 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoic acid?
The InChIKey is LIPNYTCJDMCFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-2-16-7-6-11-12(8-16)17-10(4-3-5-13(18)19)9-20-14(17)15-11/h9H,2-8H2,1H3,(H,18,19).
What are the key properties of 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoic acid?
4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11-ethyl-5-thia-2,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-trien-3-yl)butanoic acid is sourced from PubChem (CID 80663011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).