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

C14H11ClN2O3S — CID 115541370

IUPAC1-[1-(5-chlorothiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
SMILESCC(c1ccc(Cl)s1)n1c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C14H11ClN2O3S/c1-7(10-5-6-11(15)21-10)17-9-4-2-3-8(13(18)19)12(9)16-14(17)20/h2-7H,1H3,(H,16,20)(H,18,19)
InChIKeyHNRUQJGXDQWWAJ-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.35
Rot. Bonds3

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

1-[1-(5-chlorothiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid (PubChem CID 115541370) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is 1-[1-(5-chlorothiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-chlorothiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
PubChem CID115541370
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Name1-[1-(5-chlorothiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
SMILESCC(c1ccc(Cl)s1)n1c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C14H11ClN2O3S/c1-7(10-5-6-11(15)21-10)17-9-4-2-3-8(13(18)19)12(9)16-14(17)20/h2-7H,1H3,(H,16,20)(H,18,19)
InChIKeyHNRUQJGXDQWWAJ-UHFFFAOYSA-N
XLogP3.35
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid
CID 115541314
2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid
CID 113331878
1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541446
1-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541405
1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541438
1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541321
1-[1-(5-methylthiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 61474333
1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541310
2-oxo-1-(2-propan-2-yloxyethyl)-3H-benzimidazole-4-carboxylic acid
CID 113450353
1-[2-[methyl(propan-2-yl)amino]ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541462
1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541544
1-(2,3-dimethylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541232

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid (CID 115541370) is 1-[1-(5-chlorothiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(5-chlorothiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(5-chlorothiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid is CC(c1ccc(Cl)s1)n1c(=O)[nH]c2c(C(=O)O)cccc21.
What is the InChIKey of 1-[1-(5-chlorothiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid?
The InChIKey is HNRUQJGXDQWWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c1-7(10-5-6-11(15)21-10)17-9-4-2-3-8(13(18)19)12(9)16-14(17)20/h2-7H,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[1-(5-chlorothiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid?
1-[1-(5-chlorothiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid has a molecular weight of 322.77 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chlorothiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115541370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).