3-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-propan-2-yl-2-pyridin-3-ylimidazole-4-carboxylic acid

C21H18BrN3O2S — CID 118416836

IUPAC3-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-propan-2-yl-2-pyridin-3-ylimidazole-4-carboxylic acid
SMILESCC(C)c1nc(-c2cccnc2)n(Cc2csc3cccc(Br)c23)c1C(=O)O
InChIInChI=1S/C21H18BrN3O2S/c1-12(2)18-19(21(26)27)25(20(24-18)13-5-4-8-23-9-13)10-14-11-28-16-7-3-6-15(22)17(14)16/h3-9,11-12H,10H2,1-2H3,(H,26,27)
InChIKeyYRXAHJYCKWQNOJ-UHFFFAOYSA-N
MW456.37 g/mol
LogP5.79
Rot. Bonds5

About 3-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-propan-2-yl-2-pyridin-3-ylimidazole-4-carboxylic acid

3-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-propan-2-yl-2-pyridin-3-ylimidazole-4-carboxylic acid (PubChem CID 118416836) has the molecular formula C21H18BrN3O2S and a molecular weight of 456.37 g/mol. Its IUPAC name is 3-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-propan-2-yl-2-pyridin-3-ylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-propan-2-yl-2-pyridin-3-ylimidazole-4-carboxylic acid
PubChem CID118416836
Molecular FormulaC21H18BrN3O2S
Molecular Weight456.37 g/mol
Exact Mass455.03
IUPAC Name3-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-propan-2-yl-2-pyridin-3-ylimidazole-4-carboxylic acid
SMILESCC(C)c1nc(-c2cccnc2)n(Cc2csc3cccc(Br)c23)c1C(=O)O
InChIInChI=1S/C21H18BrN3O2S/c1-12(2)18-19(21(26)27)25(20(24-18)13-5-4-8-23-9-13)10-14-11-28-16-7-3-6-15(22)17(14)16/h3-9,11-12H,10H2,1-2H3,(H,26,27)
InChIKeyYRXAHJYCKWQNOJ-UHFFFAOYSA-N
XLogP5.79
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.37
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-propan-2-yl-2-pyridin-3-ylimidazole-4-carboxylic acid?
The IUPAC name of 3-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-propan-2-yl-2-pyridin-3-ylimidazole-4-carboxylic acid (CID 118416836) is 3-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-propan-2-yl-2-pyridin-3-ylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-propan-2-yl-2-pyridin-3-ylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-propan-2-yl-2-pyridin-3-ylimidazole-4-carboxylic acid is CC(C)c1nc(-c2cccnc2)n(Cc2csc3cccc(Br)c23)c1C(=O)O.
What is the InChIKey of 3-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-propan-2-yl-2-pyridin-3-ylimidazole-4-carboxylic acid?
The InChIKey is YRXAHJYCKWQNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O2S/c1-12(2)18-19(21(26)27)25(20(24-18)13-5-4-8-23-9-13)10-14-11-28-16-7-3-6-15(22)17(14)16/h3-9,11-12H,10H2,1-2H3,(H,26,27).
What are the key properties of 3-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-propan-2-yl-2-pyridin-3-ylimidazole-4-carboxylic acid?
3-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-propan-2-yl-2-pyridin-3-ylimidazole-4-carboxylic acid has a molecular weight of 456.37 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-propan-2-yl-2-pyridin-3-ylimidazole-4-carboxylic acid is sourced from PubChem (CID 118416836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).