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

C12H6BrIN2OS — CID 136890194

IUPAC6-(2-bromo-5-iodophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2cc(-c3cc(I)ccc3Br)sc12
InChIInChI=1S/C12H6BrIN2OS/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)
InChIKeyMPGKJNZNJOFUPK-UHFFFAOYSA-N
MW433.07 g/mol
LogP4.02
Rot. Bonds1

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

6-(2-bromo-5-iodophenyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136890194) has the molecular formula C12H6BrIN2OS and a molecular weight of 433.07 g/mol. Its IUPAC name is 6-(2-bromo-5-iodophenyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(2-bromo-5-iodophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136890194
Molecular FormulaC12H6BrIN2OS
Molecular Weight433.07 g/mol
Exact Mass431.84
IUPAC Name6-(2-bromo-5-iodophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2cc(-c3cc(I)ccc3Br)sc12
InChIInChI=1S/C12H6BrIN2OS/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)
InChIKeyMPGKJNZNJOFUPK-UHFFFAOYSA-N
XLogP4.02
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.07
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-5-iodophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(2-bromo-5-iodophenyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 136890194) is 6-(2-bromo-5-iodophenyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(2-bromo-5-iodophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(2-bromo-5-iodophenyl)-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2cc(-c3cc(I)ccc3Br)sc12.
What is the InChIKey of 6-(2-bromo-5-iodophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MPGKJNZNJOFUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrIN2OS/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-iodophenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
6-(2-bromo-5-iodophenyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 433.07 g/mol, XLogP of 4.02, 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-iodophenyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136890194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).