2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid

C15H19N3O2S — CID 106326675

IUPAC2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid
SMILESCc1nc2cccc(C(=O)O)c2n1CCN1CCSCC1
InChIInChI=1S/C15H19N3O2S/c1-11-16-13-4-2-3-12(15(19)20)14(13)18(11)6-5-17-7-9-21-10-8-17/h2-4H,5-10H2,1H3,(H,19,20)
InChIKeyVCFALWCNOXXGBC-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.09
Rot. Bonds4

About 2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid

2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid (PubChem CID 106326675) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid
PubChem CID106326675
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid
SMILESCc1nc2cccc(C(=O)O)c2n1CCN1CCSCC1
InChIInChI=1S/C15H19N3O2S/c1-11-16-13-4-2-3-12(15(19)20)14(13)18(11)6-5-17-7-9-21-10-8-17/h2-4H,5-10H2,1H3,(H,19,20)
InChIKeyVCFALWCNOXXGBC-UHFFFAOYSA-N
XLogP2.09
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577362
2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid
CID 112577314
2-methyl-3-(4-methylpentyl)benzimidazole-4-carboxylic acid
CID 112577289
3-[2-[cyclopropyl(methyl)amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115933325
2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid
CID 115933343
2-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid
CID 115933345
3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577342
2-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]benzimidazole-4-carboxylic acid
CID 106106057
2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid
CID 112577140
2-methyl-3-[(6-methyl-2-pyridinyl)methyl]benzimidazole-4-carboxylic acid
CID 115933267
3-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115932955
2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 106897309

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid (CID 106326675) is 2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid is Cc1nc2cccc(C(=O)O)c2n1CCN1CCSCC1.
What is the InChIKey of 2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid?
The InChIKey is VCFALWCNOXXGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-11-16-13-4-2-3-12(15(19)20)14(13)18(11)6-5-17-7-9-21-10-8-17/h2-4H,5-10H2,1H3,(H,19,20).
What are the key properties of 2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid?
2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 106326675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).