Basic information
- CAS
4756-01-8- Standard SMILES
CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CCC(=O)O)s1- InChIKey
NBNGRSKDTGQTBE-UHFFFAOYSA-N- Molecular formula
- C18H19NO5S
- Average molar mass
- 361.4 g/mol
- Monoisotopic mass
- 361.09839388
Overview
4-[[5-ethyl-3-[(4-methoxyphenyl)-oxomethyl]-2-thiophenyl]amino]-4-oxobutanoic acid is an aromatic ketone.
Names & identifiers
- Preferred name
- 4-[[5-Ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid
- IUPAC
- 4-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid
Names & synonyms
4756-01-84-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-4-oxobutanoic acid4-[[5-ethyl-3-[(4-methoxyphenyl)-oxomethyl]-2-thiophenyl]amino]-4-oxobutanoic acidMaybridge3_0026264-{[5-Ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino}-4-oxobutanoic acidOprea1_076297MLS000850420CHEMBL1409635SCHEMBL13436126DTXSID50384645CHEBI:114412HMS1438H08
Show more names
HMS2799M23CCG-237519IDI1_014013SMR000456438BRD-K67181191-001-08-5Q271958134-{[5-ethyl-3-(4-methoxybenzoyl)-2-thienyl]amino}-4-oxobutanoic acid
Database identifiers
- CAS
4756-01-8- PubChem CID
- 2814701
- DTXSID
DTXSID50384645- ChEMBL
CHEMBL1409635- ChEBI
CHEBI:114412
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 490
Experimental & physicochemical properties
Solubility>54.2 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…