3-(5-bromothiophene-2-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

C20H13BrClN3O2S — CID 11213655

IUPAC3-(5-bromothiophene-2-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C(c1ccc(Br)s1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1
InChIInChI=1S/C20H13BrClN3O2S/c21-17-6-5-16(28-17)19(27)25-10-9-24-18(26)14-7-8-23-11-15(14)20(24,25)12-1-3-13(22)4-2-12/h1-8,11H,9-10H2
InChIKeyJQTKABJJRAEVNF-UHFFFAOYSA-N
MW474.77 g/mol
LogP4.37
Rot. Bonds2

About 3-(5-bromothiophene-2-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

3-(5-bromothiophene-2-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 11213655) has the molecular formula C20H13BrClN3O2S and a molecular weight of 474.77 g/mol. Its IUPAC name is 3-(5-bromothiophene-2-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.

Molecular Properties

Compound Name3-(5-bromothiophene-2-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID11213655
Molecular FormulaC20H13BrClN3O2S
Molecular Weight474.77 g/mol
Exact Mass472.96
IUPAC Name3-(5-bromothiophene-2-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C(c1ccc(Br)s1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1
InChIInChI=1S/C20H13BrClN3O2S/c21-17-6-5-16(28-17)19(27)25-10-9-24-18(26)14-7-8-23-11-15(14)20(24,25)12-1-3-13(22)4-2-12/h1-8,11H,9-10H2
InChIKeyJQTKABJJRAEVNF-UHFFFAOYSA-N
XLogP4.37
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.77
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(5-bromothiophene-2-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophene-2-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The IUPAC name of 3-(5-bromothiophene-2-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 11213655) is 3-(5-bromothiophene-2-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.
What is the SMILES notation for 3-(5-bromothiophene-2-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The canonical SMILES for 3-(5-bromothiophene-2-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is O=C(c1ccc(Br)s1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1.
What is the InChIKey of 3-(5-bromothiophene-2-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The InChIKey is JQTKABJJRAEVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClN3O2S/c21-17-6-5-16(28-17)19(27)25-10-9-24-18(26)14-7-8-23-11-15(14)20(24,25)12-1-3-13(22)4-2-12/h1-8,11H,9-10H2.
What are the key properties of 3-(5-bromothiophene-2-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
3-(5-bromothiophene-2-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one has a molecular weight of 474.77 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophene-2-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is sourced from PubChem (CID 11213655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).