methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate
Basic information
- CAS
380196-31-6- Standard SMILES
COC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3[nH]2)cc1- InChIKey
FSQDOYYAYUYXCJ-UHFFFAOYSA-N- Molecular formula
- C18H17N3O3S
- Average molar mass
- 355.4 g/mol
- Monoisotopic mass
- 355.09906259
Names & identifiers
- Preferred name
- methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate
- IUPAC
- methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate
Names & synonyms
methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoateOprea1_322808MLS001175098CHEMBL1711003DTXSID401331357HMS2895N19AKOS033697853380196-31-6SMR000590010Z19650597Methyl 4-({2-[(1H-benzimidazol-2-yl)sulfanyl]acetamido}methyl)benzoate
Database identifiers
- CAS
380196-31-6- PubChem CID
- 2390981
- DTXSID
DTXSID401331357- ChEMBL
CHEMBL1711003
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 468
Experimental & physicochemical properties
Solubility11.6 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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