ethyl 11-bromo-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate

C12H9BrN2O2S — CID 139919169

IUPACethyl 11-bromo-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate
SMILESCCOC(=O)C1=Cc2cnc3c(Br)ccc(n23)S1
InChIInChI=1S/C12H9BrN2O2S/c1-2-17-12(16)9-5-7-6-14-11-8(13)3-4-10(18-9)15(7)11/h3-6H,2H2,1H3
InChIKeyWFSWLIADLZIXHY-UHFFFAOYSA-N
MW325.19 g/mol
LogP3.11
Rot. Bonds2

About ethyl 11-bromo-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate

ethyl 11-bromo-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate (PubChem CID 139919169) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is ethyl 11-bromo-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate.

Molecular Properties

Compound Nameethyl 11-bromo-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate
PubChem CID139919169
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Nameethyl 11-bromo-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate
SMILESCCOC(=O)C1=Cc2cnc3c(Br)ccc(n23)S1
InChIInChI=1S/C12H9BrN2O2S/c1-2-17-12(16)9-5-7-6-14-11-8(13)3-4-10(18-9)15(7)11/h3-6H,2H2,1H3
InChIKeyWFSWLIADLZIXHY-UHFFFAOYSA-N
XLogP3.11
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-bromo-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate?
The IUPAC name of ethyl 11-bromo-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate (CID 139919169) is ethyl 11-bromo-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 11-bromo-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate?
The canonical SMILES for ethyl 11-bromo-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate is CCOC(=O)C1=Cc2cnc3c(Br)ccc(n23)S1.
What is the InChIKey of ethyl 11-bromo-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate?
The InChIKey is WFSWLIADLZIXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c1-2-17-12(16)9-5-7-6-14-11-8(13)3-4-10(18-9)15(7)11/h3-6H,2H2,1H3.
What are the key properties of ethyl 11-bromo-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate?
ethyl 11-bromo-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate has a molecular weight of 325.19 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-bromo-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxylate is sourced from PubChem (CID 139919169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).