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

C12H9BrN2OS2 — CID 141158369

IUPAC2-[(5-bromothiophen-2-yl)methyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2nc(Cc3ccc(Br)s3)[nH]c(=O)c12
InChIInChI=1S/C12H9BrN2OS2/c1-6-5-17-12-10(6)11(16)14-9(15-12)4-7-2-3-8(13)18-7/h2-3,5H,4H2,1H3,(H,14,15,16)
InChIKeyIRKZUOYNMOEGMO-UHFFFAOYSA-N
MW341.26 g/mol
LogP3.71
Rot. Bonds2

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

2-[(5-bromothiophen-2-yl)methyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 141158369) has the molecular formula C12H9BrN2OS2 and a molecular weight of 341.26 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID141158369
Molecular FormulaC12H9BrN2OS2
Molecular Weight341.26 g/mol
Exact Mass339.93
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2nc(Cc3ccc(Br)s3)[nH]c(=O)c12
InChIInChI=1S/C12H9BrN2OS2/c1-6-5-17-12-10(6)11(16)14-9(15-12)4-7-2-3-8(13)18-7/h2-3,5H,4H2,1H3,(H,14,15,16)
InChIKeyIRKZUOYNMOEGMO-UHFFFAOYSA-N
XLogP3.71
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(5-bromothiophen-2-yl)methyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylsulfanyl-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 156597537
2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 4962319
2-[2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 91941675
2-[(E)-2-(2-ethylpyrazol-3-yl)ethenyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 86798875
N-[2-(5-bromothiophen-2-yl)ethyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 24617988
5-(2,4-dimethylphenyl)-2-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868331
5-(2,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868395
5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889846
6-methyl-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 78838459
2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28830645
2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890522
2-[(2,4-dichlorophenyl)methyl]-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868644

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 141158369) is 2-[(5-bromothiophen-2-yl)methyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1csc2nc(Cc3ccc(Br)s3)[nH]c(=O)c12.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IRKZUOYNMOEGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2OS2/c1-6-5-17-12-10(6)11(16)14-9(15-12)4-7-2-3-8(13)18-7/h2-3,5H,4H2,1H3,(H,14,15,16).
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(5-bromothiophen-2-yl)methyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 341.26 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 141158369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).