2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid

C16H20N2O2S — CID 80723956

IUPAC2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCc1nc2cc(C(=O)O)ccc2n1CC1(C)CCCS1
InChIInChI=1S/C16H20N2O2S/c1-3-14-17-12-9-11(15(19)20)5-6-13(12)18(14)10-16(2)7-4-8-21-16/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,20)
InChIKeyCYKYARTXZKKUFA-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.58
Rot. Bonds4

About 2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid

2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 80723956) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID80723956
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCCc1nc2cc(C(=O)O)ccc2n1CC1(C)CCCS1
InChIInChI=1S/C16H20N2O2S/c1-3-14-17-12-9-11(15(19)20)5-6-13(12)18(14)10-16(2)7-4-8-21-16/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,20)
InChIKeyCYKYARTXZKKUFA-UHFFFAOYSA-N
XLogP3.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-1-[(1-methylcyclopropyl)methyl]benzimidazole-5-carboxylic acid
CID 114101513
1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine
CID 80724306
2-ethyl-3-[(1-methylcyclopentyl)methyl]benzimidazole-5-carboxylic acid
CID 82774230
2-ethyl-1-(1-methylcyclopentyl)benzimidazole-5-carboxylic acid
CID 64688633
2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724468
2-(chloromethyl)-5-fluoro-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724370
2-ethyl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole-5-carboxylic acid
CID 106217017
2-ethyl-1-(2-pyrazol-1-ylethyl)benzimidazole-5-carboxylic acid
CID 61460804
2-methyl-1-[(1-methylcyclopentyl)methyl]benzimidazole-5-carboxylic acid
CID 63830134
2-ethyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 63246728
5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724759
2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 63711769

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid (CID 80723956) is 2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid is CCc1nc2cc(C(=O)O)ccc2n1CC1(C)CCCS1.
What is the InChIKey of 2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is CYKYARTXZKKUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-14-17-12-9-11(15(19)20)5-6-13(12)18(14)10-16(2)7-4-8-21-16/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid?
2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 304.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 80723956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).