2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid

C13H6BrClN2O2S — CID 86625342

IUPAC2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2sc(-c3nc(Cl)ncc3Br)cc12
InChIInChI=1S/C13H6BrClN2O2S/c14-8-5-16-13(15)17-11(8)10-4-7-6(12(18)19)2-1-3-9(7)20-10/h1-5H,(H,18,19)
InChIKeyUGFLQQKYWNQFFT-UHFFFAOYSA-N
MW369.63 g/mol
LogP4.47
Rot. Bonds2

About 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid

2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid (PubChem CID 86625342) has the molecular formula C13H6BrClN2O2S and a molecular weight of 369.63 g/mol. Its IUPAC name is 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid
PubChem CID86625342
Molecular FormulaC13H6BrClN2O2S
Molecular Weight369.63 g/mol
Exact Mass367.90
IUPAC Name2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2sc(-c3nc(Cl)ncc3Br)cc12
InChIInChI=1S/C13H6BrClN2O2S/c14-8-5-16-13(15)17-11(8)10-4-7-6(12(18)19)2-1-3-9(7)20-10/h1-5H,(H,18,19)
InChIKeyUGFLQQKYWNQFFT-UHFFFAOYSA-N
XLogP4.47
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.63
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid (CID 86625342) is 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid is O=C(O)c1cccc2sc(-c3nc(Cl)ncc3Br)cc12.
What is the InChIKey of 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid?
The InChIKey is UGFLQQKYWNQFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClN2O2S/c14-8-5-16-13(15)17-11(8)10-4-7-6(12(18)19)2-1-3-9(7)20-10/h1-5H,(H,18,19).
What are the key properties of 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid?
2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid has a molecular weight of 369.63 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-chloropyrimidin-4-yl)-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 86625342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).