3-(1-thiophen-2-ylpropyl)benzimidazole-4-carboxylic acid

C15H14N2O2S — CID 115933112

IUPAC3-(1-thiophen-2-ylpropyl)benzimidazole-4-carboxylic acid
SMILESCCC(c1cccs1)n1cnc2cccc(C(=O)O)c21
InChIInChI=1S/C15H14N2O2S/c1-2-12(13-7-4-8-20-13)17-9-16-11-6-3-5-10(14(11)17)15(18)19/h3-9,12H,2H2,1H3,(H,18,19)
InChIKeyKMQKCRCQXZMKPP-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.80
Rot. Bonds4

About 3-(1-thiophen-2-ylpropyl)benzimidazole-4-carboxylic acid

3-(1-thiophen-2-ylpropyl)benzimidazole-4-carboxylic acid (PubChem CID 115933112) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-(1-thiophen-2-ylpropyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-thiophen-2-ylpropyl)benzimidazole-4-carboxylic acid
PubChem CID115933112
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name3-(1-thiophen-2-ylpropyl)benzimidazole-4-carboxylic acid
SMILESCCC(c1cccs1)n1cnc2cccc(C(=O)O)c21
InChIInChI=1S/C15H14N2O2S/c1-2-12(13-7-4-8-20-13)17-9-16-11-6-3-5-10(14(11)17)15(18)19/h3-9,12H,2H2,1H3,(H,18,19)
InChIKeyKMQKCRCQXZMKPP-UHFFFAOYSA-N
XLogP3.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-thiophen-2-ylpropyl)benzimidazole-5-carboxylic acid
CID 82791387
3-octan-4-ylbenzimidazole-4-carboxylic acid
CID 106020665
3-(1-phenylpropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933338
3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid
CID 112577152
3-propylbenzimidazole-4-carboxylic acid
CID 82647147
1-(1-thiophen-2-ylethyl)benzimidazole-4-carboxylic acid
CID 115543091
3-[1-(dimethylamino)-4-methylpentan-2-yl]benzimidazole-4-carboxylic acid
CID 115933127
1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid
CID 115541794
3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid
CID 115933104
3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 112577077
1-pentan-3-ylbenzimidazole-4-carboxylic acid
CID 115542982
3-(3-ethyl-1-methylpyrazol-4-yl)benzimidazole-4-carboxylic acid
CID 107464232

Frequently Asked Questions

What is the IUPAC name of 3-(1-thiophen-2-ylpropyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 3-(1-thiophen-2-ylpropyl)benzimidazole-4-carboxylic acid (CID 115933112) is 3-(1-thiophen-2-ylpropyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-thiophen-2-ylpropyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(1-thiophen-2-ylpropyl)benzimidazole-4-carboxylic acid is CCC(c1cccs1)n1cnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-(1-thiophen-2-ylpropyl)benzimidazole-4-carboxylic acid?
The InChIKey is KMQKCRCQXZMKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-2-12(13-7-4-8-20-13)17-9-16-11-6-3-5-10(14(11)17)15(18)19/h3-9,12H,2H2,1H3,(H,18,19).
What are the key properties of 3-(1-thiophen-2-ylpropyl)benzimidazole-4-carboxylic acid?
3-(1-thiophen-2-ylpropyl)benzimidazole-4-carboxylic acid has a molecular weight of 286.36 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-thiophen-2-ylpropyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).