2-ethyl-3-(thiolan-3-yl)benzimidazole-5-carboxylic acid

C14H16N2O2S — CID 103064218

IUPAC2-ethyl-3-(thiolan-3-yl)benzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1C1CCSC1
InChIInChI=1S/C14H16N2O2S/c1-2-13-15-11-4-3-9(14(17)18)7-12(11)16(13)10-5-6-19-8-10/h3-4,7,10H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyFUORVPGRINBZKO-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.97
Rot. Bonds3

About 2-ethyl-3-(thiolan-3-yl)benzimidazole-5-carboxylic acid

2-ethyl-3-(thiolan-3-yl)benzimidazole-5-carboxylic acid (PubChem CID 103064218) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-ethyl-3-(thiolan-3-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-(thiolan-3-yl)benzimidazole-5-carboxylic acid
PubChem CID103064218
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-ethyl-3-(thiolan-3-yl)benzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1C1CCSC1
InChIInChI=1S/C14H16N2O2S/c1-2-13-15-11-4-3-9(14(17)18)7-12(11)16(13)10-5-6-19-8-10/h3-4,7,10H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyFUORVPGRINBZKO-UHFFFAOYSA-N
XLogP2.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-3-(4-methylcyclohexyl)benzimidazole-5-carboxylic acid
CID 82769955
3-(3,3-dimethylcyclopentyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 114549190
2-ethyl-3-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid
CID 82770160
2-(chloromethyl)-6-methyl-1-(thiolan-3-yl)benzimidazole
CID 103063842
2-ethyl-3-methylbenzimidazole-5-carboxylic acid
CID 53409133
2-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxylic acid
CID 61465273
3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82773276
3-(cyclohexylmethyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82770294
2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid
CID 83142351
3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid
CID 82770860
2-ethyl-3-phenylbenzimidazole-5-carboxylic acid
CID 80502841
2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole
CID 103063828

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(thiolan-3-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-ethyl-3-(thiolan-3-yl)benzimidazole-5-carboxylic acid (CID 103064218) is 2-ethyl-3-(thiolan-3-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-(thiolan-3-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-ethyl-3-(thiolan-3-yl)benzimidazole-5-carboxylic acid is CCc1nc2ccc(C(=O)O)cc2n1C1CCSC1.
What is the InChIKey of 2-ethyl-3-(thiolan-3-yl)benzimidazole-5-carboxylic acid?
The InChIKey is FUORVPGRINBZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-13-15-11-4-3-9(14(17)18)7-12(11)16(13)10-5-6-19-8-10/h3-4,7,10H,2,5-6,8H2,1H3,(H,17,18).
What are the key properties of 2-ethyl-3-(thiolan-3-yl)benzimidazole-5-carboxylic acid?
2-ethyl-3-(thiolan-3-yl)benzimidazole-5-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(thiolan-3-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 103064218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).