2-[(4-Fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
Basic information
- CAS
298193-41-6- Standard SMILES
O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(F)cc1- InChIKey
CEGPQGLPBJRLGZ-UHFFFAOYSA-N- Molecular formula
- C16H14FNO3S
- Average molar mass
- 319.4 g/mol
- Monoisotopic mass
- 319.06784264
Names & identifiers
- Preferred name
- 2-[(4-Fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
- IUPAC
- 2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
Names & synonyms
2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid298193-41-6Oprea1_522423MLS001000619CHEMBL1465688DTXSID901326868HMS2815G16NSC805303AKOS001027469CCG-297981NSC-805303SMR000496140
Show more names
AG-219/09473028SR-01000399697SR-01000399697-1Z567578802-(4-fluorobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
Database identifiers
- CAS
298193-41-6- PubChem CID
- 722907
- DTXSID
DTXSID901326868- ChEMBL
CHEMBL1465688
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 94.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 439
Experimental & physicochemical properties
Solubility41.2 [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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