2-(2-bromo-5-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

C13H11BrN2O2S — CID 136774570

IUPAC2-(2-bromo-5-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(Br)c(-c2nc3c(c(=O)[nH]2)CSC3)c1
InChIInChI=1S/C13H11BrN2O2S/c1-18-7-2-3-10(14)8(4-7)12-15-11-6-19-5-9(11)13(17)16-12/h2-4H,5-6H2,1H3,(H,15,16,17)
InChIKeyPZZGPGRYNYMTQS-UHFFFAOYSA-N
MW339.21 g/mol
LogP2.95
Rot. Bonds2

About 2-(2-bromo-5-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

2-(2-bromo-5-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (PubChem CID 136774570) has the molecular formula C13H11BrN2O2S and a molecular weight of 339.21 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-bromo-5-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
PubChem CID136774570
Molecular FormulaC13H11BrN2O2S
Molecular Weight339.21 g/mol
Exact Mass337.97
IUPAC Name2-(2-bromo-5-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(Br)c(-c2nc3c(c(=O)[nH]2)CSC3)c1
InChIInChI=1S/C13H11BrN2O2S/c1-18-7-2-3-10(14)8(4-7)12-15-11-6-19-5-9(11)13(17)16-12/h2-4H,5-6H2,1H3,(H,15,16,17)
InChIKeyPZZGPGRYNYMTQS-UHFFFAOYSA-N
XLogP2.95
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(2-bromo-5-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (CID 136774570) is 2-(2-bromo-5-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-bromo-5-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-bromo-5-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is COc1ccc(Br)c(-c2nc3c(c(=O)[nH]2)CSC3)c1.
What is the InChIKey of 2-(2-bromo-5-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The InChIKey is PZZGPGRYNYMTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2S/c1-18-7-2-3-10(14)8(4-7)12-15-11-6-19-5-9(11)13(17)16-12/h2-4H,5-6H2,1H3,(H,15,16,17).
What are the key properties of 2-(2-bromo-5-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
2-(2-bromo-5-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one has a molecular weight of 339.21 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxyphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136774570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).