ethyl 7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate

C12H10N2O2S — CID 12038723

IUPACethyl 7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate
SMILESCCOC(=O)C1=Cc2cnc3cccc(n23)S1
InChIInChI=1S/C12H10N2O2S/c1-2-16-12(15)9-6-8-7-13-10-4-3-5-11(17-9)14(8)10/h3-7H,2H2,1H3
InChIKeyFDCDKCDMCZXUAR-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.34
Rot. Bonds2

About ethyl 7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate

ethyl 7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate (PubChem CID 12038723) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is ethyl 7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate
PubChem CID12038723
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Nameethyl 7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate
SMILESCCOC(=O)C1=Cc2cnc3cccc(n23)S1
InChIInChI=1S/C12H10N2O2S/c1-2-16-12(15)9-6-8-7-13-10-4-3-5-11(17-9)14(8)10/h3-7H,2H2,1H3
InChIKeyFDCDKCDMCZXUAR-UHFFFAOYSA-N
XLogP2.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate?
The IUPAC name of ethyl 7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate (CID 12038723) is ethyl 7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate.
What is the SMILES notation for ethyl 7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate?
The canonical SMILES for ethyl 7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate is CCOC(=O)C1=Cc2cnc3cccc(n23)S1.
What is the InChIKey of ethyl 7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate?
The InChIKey is FDCDKCDMCZXUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-2-16-12(15)9-6-8-7-13-10-4-3-5-11(17-9)14(8)10/h3-7H,2H2,1H3.
What are the key properties of ethyl 7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate?
ethyl 7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate has a molecular weight of 246.29 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate is sourced from PubChem (CID 12038723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).