2-ethyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid

C16H16N2O2S — CID 82773669

IUPAC2-ethyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1Cc1sccc1C
InChIInChI=1S/C16H16N2O2S/c1-3-15-17-12-5-4-11(16(19)20)8-13(12)18(15)9-14-10(2)6-7-21-14/h4-8H,3,9H2,1-2H3,(H,19,20)
InChIKeyDCAXEKWLSPPXJZ-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.72
Rot. Bonds4

About 2-ethyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid

2-ethyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 82773669) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-ethyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID82773669
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-ethyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1Cc1sccc1C
InChIInChI=1S/C16H16N2O2S/c1-3-15-17-12-5-4-11(16(19)20)8-13(12)18(15)9-14-10(2)6-7-21-14/h4-8H,3,9H2,1-2H3,(H,19,20)
InChIKeyDCAXEKWLSPPXJZ-UHFFFAOYSA-N
XLogP3.72
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 82791247
2-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 82774350
2-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid
CID 82774613
2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid
CID 83142351
2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid
CID 82790769
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 106279134
2-ethyl-3-methylbenzimidazole-5-carboxylic acid
CID 53409133
2-ethyl-3-[2-(ethylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
CID 82790766
2-ethyl-3-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid
CID 82773344
2-ethyl-3-[2-(2-hydroxyethoxy)ethyl]benzimidazole-5-carboxylic acid
CID 82791085
2-ethyl-3-phenylbenzimidazole-5-carboxylic acid
CID 80502841
2-ethyl-3-[(1-methylcyclopentyl)methyl]benzimidazole-5-carboxylic acid
CID 82774230

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-ethyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid (CID 82773669) is 2-ethyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-ethyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid is CCc1nc2ccc(C(=O)O)cc2n1Cc1sccc1C.
What is the InChIKey of 2-ethyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is DCAXEKWLSPPXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-3-15-17-12-5-4-11(16(19)20)8-13(12)18(15)9-14-10(2)6-7-21-14/h4-8H,3,9H2,1-2H3,(H,19,20).
What are the key properties of 2-ethyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid?
2-ethyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 300.38 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82773669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).