8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione

C11H8BrClN2O2S — CID 166534266

IUPAC8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
SMILESO=c1[nH]c(=O)n2c3c(c(Br)c(Cl)cc13)SCCC2
InChIInChI=1S/C11H8BrClN2O2S/c12-7-6(13)4-5-8-9(7)18-3-1-2-15(8)11(17)14-10(5)16/h4H,1-3H2,(H,14,16,17)
InChIKeyAQMSVQXYROTRNR-UHFFFAOYSA-N
MW347.62 g/mol
LogP2.60
Rot. Bonds

About 8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione

8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione (PubChem CID 166534266) has the molecular formula C11H8BrClN2O2S and a molecular weight of 347.62 g/mol. Its IUPAC name is 8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione.

Molecular Properties

Compound Name8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
PubChem CID166534266
Molecular FormulaC11H8BrClN2O2S
Molecular Weight347.62 g/mol
Exact Mass345.92
IUPAC Name8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
SMILESO=c1[nH]c(=O)n2c3c(c(Br)c(Cl)cc13)SCCC2
InChIInChI=1S/C11H8BrClN2O2S/c12-7-6(13)4-5-8-9(7)18-3-1-2-15(8)11(17)14-10(5)16/h4H,1-3H2,(H,14,16,17)
InChIKeyAQMSVQXYROTRNR-UHFFFAOYSA-N
XLogP2.60
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.62
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione?
The IUPAC name of 8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione (CID 166534266) is 8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione.
What is the SMILES notation for 8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione?
The canonical SMILES for 8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione is O=c1[nH]c(=O)n2c3c(c(Br)c(Cl)cc13)SCCC2.
What is the InChIKey of 8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione?
The InChIKey is AQMSVQXYROTRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O2S/c12-7-6(13)4-5-8-9(7)18-3-1-2-15(8)11(17)14-10(5)16/h4H,1-3H2,(H,14,16,17).
What are the key properties of 8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione?
8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione has a molecular weight of 347.62 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione is sourced from PubChem (CID 166534266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).