ethyl 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate

C13H13NO2S — CID 134177694

IUPACethyl 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate
SMILESCCOC(=O)c1cn2c3c(cccc13)SCC2
InChIInChI=1S/C13H13NO2S/c1-2-16-13(15)10-8-14-6-7-17-11-5-3-4-9(10)12(11)14/h3-5,8H,2,6-7H2,1H3
InChIKeyJAGISMKBBPHLDS-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.92
Rot. Bonds2

About ethyl 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate

ethyl 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate (PubChem CID 134177694) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is ethyl 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate
PubChem CID134177694
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Nameethyl 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate
SMILESCCOC(=O)c1cn2c3c(cccc13)SCC2
InChIInChI=1S/C13H13NO2S/c1-2-16-13(15)10-8-14-6-7-17-11-5-3-4-9(10)12(11)14/h3-5,8H,2,6-7H2,1H3
InChIKeyJAGISMKBBPHLDS-UHFFFAOYSA-N
XLogP2.92
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate with MolForge

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Related Compounds

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CID 19012254
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Frequently Asked Questions

What is the IUPAC name of ethyl 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate?
The IUPAC name of ethyl 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate (CID 134177694) is ethyl 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate.
What is the SMILES notation for ethyl 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate?
The canonical SMILES for ethyl 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate is CCOC(=O)c1cn2c3c(cccc13)SCC2.
What is the InChIKey of ethyl 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate?
The InChIKey is JAGISMKBBPHLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-2-16-13(15)10-8-14-6-7-17-11-5-3-4-9(10)12(11)14/h3-5,8H,2,6-7H2,1H3.
What are the key properties of ethyl 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate?
ethyl 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate has a molecular weight of 247.32 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate is sourced from PubChem (CID 134177694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).