3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid

C13H9BrN2O3S — CID 115931682

IUPAC3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(=O)n(Cc3ccc(Br)s3)c12
InChIInChI=1S/C13H9BrN2O3S/c14-10-5-4-7(20-10)6-16-11-8(12(17)18)2-1-3-9(11)15-13(16)19/h1-5H,6H2,(H,15,19)(H,17,18)
InChIKeySAABACFYPZQEAE-UHFFFAOYSA-N
MW353.20 g/mol
LogP2.90
Rot. Bonds3

About 3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid

3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid (PubChem CID 115931682) has the molecular formula C13H9BrN2O3S and a molecular weight of 353.20 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
PubChem CID115931682
Molecular FormulaC13H9BrN2O3S
Molecular Weight353.20 g/mol
Exact Mass351.95
IUPAC Name3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(=O)n(Cc3ccc(Br)s3)c12
InChIInChI=1S/C13H9BrN2O3S/c14-10-5-4-7(20-10)6-16-11-8(12(17)18)2-1-3-9(11)15-13(16)19/h1-5H,6H2,(H,15,19)(H,17,18)
InChIKeySAABACFYPZQEAE-UHFFFAOYSA-N
XLogP2.90
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid (CID 115931682) is 3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2[nH]c(=O)n(Cc3ccc(Br)s3)c12.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The InChIKey is SAABACFYPZQEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O3S/c14-10-5-4-7(20-10)6-16-11-8(12(17)18)2-1-3-9(11)15-13(16)19/h1-5H,6H2,(H,15,19)(H,17,18).
What are the key properties of 3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid has a molecular weight of 353.20 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115931682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).