1-(1-benzothiophen-3-ylmethyl)-5-bromopyrimidine-2,4-dione

C13H9BrN2O2S — CID 63779093

IUPAC1-(1-benzothiophen-3-ylmethyl)-5-bromopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2csc3ccccc23)cc1Br
InChIInChI=1S/C13H9BrN2O2S/c14-10-6-16(13(18)15-12(10)17)5-8-7-19-11-4-2-1-3-9(8)11/h1-4,6-7H,5H2,(H,15,17,18)
InChIKeyGFJALWPUVQCTPJ-UHFFFAOYSA-N
MW337.20 g/mol
LogP2.56
Rot. Bonds2

About 1-(1-benzothiophen-3-ylmethyl)-5-bromopyrimidine-2,4-dione

1-(1-benzothiophen-3-ylmethyl)-5-bromopyrimidine-2,4-dione (PubChem CID 63779093) has the molecular formula C13H9BrN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-5-bromopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-5-bromopyrimidine-2,4-dione
PubChem CID63779093
Molecular FormulaC13H9BrN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.96
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-5-bromopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2csc3ccccc23)cc1Br
InChIInChI=1S/C13H9BrN2O2S/c14-10-6-16(13(18)15-12(10)17)5-8-7-19-11-4-2-1-3-9(8)11/h1-4,6-7H,5H2,(H,15,17,18)
InChIKeyGFJALWPUVQCTPJ-UHFFFAOYSA-N
XLogP2.56
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-5-bromopyrimidine-2,4-dione?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-5-bromopyrimidine-2,4-dione (CID 63779093) is 1-(1-benzothiophen-3-ylmethyl)-5-bromopyrimidine-2,4-dione.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-5-bromopyrimidine-2,4-dione?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-5-bromopyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2csc3ccccc23)cc1Br.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-5-bromopyrimidine-2,4-dione?
The InChIKey is GFJALWPUVQCTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O2S/c14-10-6-16(13(18)15-12(10)17)5-8-7-19-11-4-2-1-3-9(8)11/h1-4,6-7H,5H2,(H,15,17,18).
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-5-bromopyrimidine-2,4-dione?
1-(1-benzothiophen-3-ylmethyl)-5-bromopyrimidine-2,4-dione has a molecular weight of 337.20 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-5-bromopyrimidine-2,4-dione is sourced from PubChem (CID 63779093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).