2-(2-bromoethyl)-6-methyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C13H11BrN2OS2 — CID 82065026

IUPAC2-(2-bromoethyl)-6-methyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CCBr)[nH]c(=O)c2c1-c1cccs1
InChIInChI=1S/C13H11BrN2OS2/c1-7-10(8-3-2-6-18-8)11-12(17)15-9(4-5-14)16-13(11)19-7/h2-3,6H,4-5H2,1H3,(H,15,16,17)
InChIKeyXJIYJHVYWRGUAC-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.96
Rot. Bonds3

About 2-(2-bromoethyl)-6-methyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-(2-bromoethyl)-6-methyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 82065026) has the molecular formula C13H11BrN2OS2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-(2-bromoethyl)-6-methyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-bromoethyl)-6-methyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID82065026
Molecular FormulaC13H11BrN2OS2
Molecular Weight355.28 g/mol
Exact Mass353.95
IUPAC Name2-(2-bromoethyl)-6-methyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CCBr)[nH]c(=O)c2c1-c1cccs1
InChIInChI=1S/C13H11BrN2OS2/c1-7-10(8-3-2-6-18-8)11-12(17)15-9(4-5-14)16-13(11)19-7/h2-3,6H,4-5H2,1H3,(H,15,16,17)
InChIKeyXJIYJHVYWRGUAC-UHFFFAOYSA-N
XLogP3.96
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.96
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

6-methyl-2-propyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868465
2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82065049
6-methyl-2-pyridin-2-yl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888998
6-methyl-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 78838459
2,2-dimethyl-3-[(6-methyl-4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 28897942
2-(2-bromoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 93213436
2-(hydroxymethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167800748
6-methyl-5-(4-methylphenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 16612838
2-(2-ethyl-6-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898774
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
5-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 52553850
6-methyl-5-(4-methylphenyl)-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 43016277

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-6-methyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-bromoethyl)-6-methyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 82065026) is 2-(2-bromoethyl)-6-methyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-bromoethyl)-6-methyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-bromoethyl)-6-methyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CCBr)[nH]c(=O)c2c1-c1cccs1.
What is the InChIKey of 2-(2-bromoethyl)-6-methyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XJIYJHVYWRGUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS2/c1-7-10(8-3-2-6-18-8)11-12(17)15-9(4-5-14)16-13(11)19-7/h2-3,6H,4-5H2,1H3,(H,15,16,17).
What are the key properties of 2-(2-bromoethyl)-6-methyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(2-bromoethyl)-6-methyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 355.28 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-6-methyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 82065026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).