6-(2-bromo-5-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one

C12H6BrClN2OS — CID 136890193

IUPAC6-(2-bromo-5-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2cc(-c3cc(Cl)ccc3Br)sc12
InChIInChI=1S/C12H6BrClN2OS/c13-8-2-1-6(14)3-7(8)10-4-9-11(18-10)12(17)16-5-15-9/h1-5H,(H,15,16,17)
InChIKeyXNKPRYMFCVQLOY-UHFFFAOYSA-N
MW341.62 g/mol
LogP4.07
Rot. Bonds1

About 6-(2-bromo-5-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one

6-(2-bromo-5-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136890193) has the molecular formula C12H6BrClN2OS and a molecular weight of 341.62 g/mol. Its IUPAC name is 6-(2-bromo-5-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(2-bromo-5-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136890193
Molecular FormulaC12H6BrClN2OS
Molecular Weight341.62 g/mol
Exact Mass339.91
IUPAC Name6-(2-bromo-5-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2cc(-c3cc(Cl)ccc3Br)sc12
InChIInChI=1S/C12H6BrClN2OS/c13-8-2-1-6(14)3-7(8)10-4-9-11(18-10)12(17)16-5-15-9/h1-5H,(H,15,16,17)
InChIKeyXNKPRYMFCVQLOY-UHFFFAOYSA-N
XLogP4.07
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.62
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-5-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(2-bromo-5-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 136890193) is 6-(2-bromo-5-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(2-bromo-5-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(2-bromo-5-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2cc(-c3cc(Cl)ccc3Br)sc12.
What is the InChIKey of 6-(2-bromo-5-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XNKPRYMFCVQLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClN2OS/c13-8-2-1-6(14)3-7(8)10-4-9-11(18-10)12(17)16-5-15-9/h1-5H,(H,15,16,17).
What are the key properties of 6-(2-bromo-5-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
6-(2-bromo-5-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 341.62 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-5-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136890193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).