2-[1-(2,4-dibromophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C16H14Br2N2O2S — CID 24685490

IUPAC2-[1-(2,4-dibromophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C(C)Oc3ccc(Br)cc3Br)[nH]c(=O)c2c1C
InChIInChI=1S/C16H14Br2N2O2S/c1-7-9(3)23-16-13(7)15(21)19-14(20-16)8(2)22-12-5-4-10(17)6-11(12)18/h4-6,8H,1-3H3,(H,19,20,21)
InChIKeyWGYYXLYFRDYECS-UHFFFAOYSA-N
MW458.18 g/mol
LogP5.27
Rot. Bonds3

About 2-[1-(2,4-dibromophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-(2,4-dibromophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 24685490) has the molecular formula C16H14Br2N2O2S and a molecular weight of 458.18 g/mol. Its IUPAC name is 2-[1-(2,4-dibromophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(2,4-dibromophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID24685490
Molecular FormulaC16H14Br2N2O2S
Molecular Weight458.18 g/mol
Exact Mass455.91
IUPAC Name2-[1-(2,4-dibromophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C(C)Oc3ccc(Br)cc3Br)[nH]c(=O)c2c1C
InChIInChI=1S/C16H14Br2N2O2S/c1-7-9(3)23-16-13(7)15(21)19-14(20-16)8(2)22-12-5-4-10(17)6-11(12)18/h4-6,8H,1-3H3,(H,19,20,21)
InChIKeyWGYYXLYFRDYECS-UHFFFAOYSA-N
XLogP5.27
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.18
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dibromophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(2,4-dibromophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 24685490) is 2-[1-(2,4-dibromophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(2,4-dibromophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(2,4-dibromophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(C(C)Oc3ccc(Br)cc3Br)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[1-(2,4-dibromophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WGYYXLYFRDYECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2O2S/c1-7-9(3)23-16-13(7)15(21)19-14(20-16)8(2)22-12-5-4-10(17)6-11(12)18/h4-6,8H,1-3H3,(H,19,20,21).
What are the key properties of 2-[1-(2,4-dibromophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[1-(2,4-dibromophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 458.18 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dibromophenoxy)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24685490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).