2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C12H9BrN2OS2 — CID 82065049

IUPAC2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCBr)nc2scc(-c3cccs3)c12
InChIInChI=1S/C12H9BrN2OS2/c13-4-3-9-14-11(16)10-7(6-18-12(10)15-9)8-2-1-5-17-8/h1-2,5-6H,3-4H2,(H,14,15,16)
InChIKeyYRNYDWPRARCTAG-UHFFFAOYSA-N
MW341.26 g/mol
LogP3.65
Rot. Bonds3

About 2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 82065049) has the molecular formula C12H9BrN2OS2 and a molecular weight of 341.26 g/mol. Its IUPAC name is 2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID82065049
Molecular FormulaC12H9BrN2OS2
Molecular Weight341.26 g/mol
Exact Mass339.93
IUPAC Name2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCBr)nc2scc(-c3cccs3)c12
InChIInChI=1S/C12H9BrN2OS2/c13-4-3-9-14-11(16)10-7(6-18-12(10)15-9)8-2-1-5-17-8/h1-2,5-6H,3-4H2,(H,14,15,16)
InChIKeyYRNYDWPRARCTAG-UHFFFAOYSA-N
XLogP3.65
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2097897
2-(2-bromoethyl)-6-methyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82065026
2-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8857409
2-(4-chlorophenyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868588
2-[[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 26007017
2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7587993
2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
CID 7247141
N-methyl-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenylacetamide
CID 24654386
5-thiophen-2-yl-2-[(E)-2-thiophen-3-ylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 6217988
N-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24659184
N-benzyl-N-methyl-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24658759
5-(2-bromophenyl)-2-(chloromethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 29078980

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 82065049) is 2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CCBr)nc2scc(-c3cccs3)c12.
What is the InChIKey of 2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YRNYDWPRARCTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2OS2/c13-4-3-9-14-11(16)10-7(6-18-12(10)15-9)8-2-1-5-17-8/h1-2,5-6H,3-4H2,(H,14,15,16).
What are the key properties of 2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 341.26 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 82065049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).