2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C15H13BrN2O2S — CID 43235249

IUPAC2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(COc3ccccc3Br)[nH]c(=O)c2c1C
InChIInChI=1S/C15H13BrN2O2S/c1-8-9(2)21-15-13(8)14(19)17-12(18-15)7-20-11-6-4-3-5-10(11)16/h3-6H,7H2,1-2H3,(H,17,18,19)
InChIKeyWDDXSGTYQBECCE-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.94
Rot. Bonds3

About 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 43235249) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID43235249
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC Name2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(COc3ccccc3Br)[nH]c(=O)c2c1C
InChIInChI=1S/C15H13BrN2O2S/c1-8-9(2)21-15-13(8)14(19)17-12(18-15)7-20-11-6-4-3-5-10(11)16/h3-6H,7H2,1-2H3,(H,17,18,19)
InChIKeyWDDXSGTYQBECCE-UHFFFAOYSA-N
XLogP3.94
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 43235249) is 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(COc3ccccc3Br)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WDDXSGTYQBECCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c1-8-9(2)21-15-13(8)14(19)17-12(18-15)7-20-11-6-4-3-5-10(11)16/h3-6H,7H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 365.25 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 43235249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).