5,7-dibromo-2-prop-2-enyl-4H-thieno[3,4-b]pyrazin-3-one

C9H6Br2N2OS — CID 70187836

IUPAC5,7-dibromo-2-prop-2-enyl-4H-thieno[3,4-b]pyrazin-3-one
SMILESC=CCc1nc2c(Br)sc(Br)c2[nH]c1=O
InChIInChI=1S/C9H6Br2N2OS/c1-2-3-4-9(14)13-6-5(12-4)7(10)15-8(6)11/h2H,1,3H2,(H,13,14)
InChIKeyFKFXTWCEHLVBJE-UHFFFAOYSA-N
MW350.04 g/mol
LogP3.24
Rot. Bonds2

About 5,7-dibromo-2-prop-2-enyl-4H-thieno[3,4-b]pyrazin-3-one

5,7-dibromo-2-prop-2-enyl-4H-thieno[3,4-b]pyrazin-3-one (PubChem CID 70187836) has the molecular formula C9H6Br2N2OS and a molecular weight of 350.04 g/mol. Its IUPAC name is 5,7-dibromo-2-prop-2-enyl-4H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name5,7-dibromo-2-prop-2-enyl-4H-thieno[3,4-b]pyrazin-3-one
PubChem CID70187836
Molecular FormulaC9H6Br2N2OS
Molecular Weight350.04 g/mol
Exact Mass347.86
IUPAC Name5,7-dibromo-2-prop-2-enyl-4H-thieno[3,4-b]pyrazin-3-one
SMILESC=CCc1nc2c(Br)sc(Br)c2[nH]c1=O
InChIInChI=1S/C9H6Br2N2OS/c1-2-3-4-9(14)13-6-5(12-4)7(10)15-8(6)11/h2H,1,3H2,(H,13,14)
InChIKeyFKFXTWCEHLVBJE-UHFFFAOYSA-N
XLogP3.24
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.04
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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5,7-dibromo-2,3-didecylthieno[3,4-b]pyrazine
CID 21199980
6-amino-7-prop-2-enyl-3,5-dihydroimidazo[4,5-c]pyridin-4-one
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CID 66897302
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5-bromo-4-prop-2-enylpyrimidine
CID 119085370
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CID 174821842
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CID 168856768
2-(diethylamino)-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one
CID 135698526
5-methyl-4-[(5-methyl-2-prop-2-enyl-1H-imidazol-4-yl)methyl]-2-prop-2-enyl-1H-imidazole
CID 70142534

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-2-prop-2-enyl-4H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of 5,7-dibromo-2-prop-2-enyl-4H-thieno[3,4-b]pyrazin-3-one (CID 70187836) is 5,7-dibromo-2-prop-2-enyl-4H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for 5,7-dibromo-2-prop-2-enyl-4H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for 5,7-dibromo-2-prop-2-enyl-4H-thieno[3,4-b]pyrazin-3-one is C=CCc1nc2c(Br)sc(Br)c2[nH]c1=O.
What is the InChIKey of 5,7-dibromo-2-prop-2-enyl-4H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is FKFXTWCEHLVBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2N2OS/c1-2-3-4-9(14)13-6-5(12-4)7(10)15-8(6)11/h2H,1,3H2,(H,13,14).
What are the key properties of 5,7-dibromo-2-prop-2-enyl-4H-thieno[3,4-b]pyrazin-3-one?
5,7-dibromo-2-prop-2-enyl-4H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 350.04 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-2-prop-2-enyl-4H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 70187836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).