Ethyl 2-[(2-cyanoacetyl)amino]-4-(4-fluorophenyl)-3-thiophenecarboxylate
Basic information
- CAS
546116-60-3- Standard SMILES
CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CC#N- InChIKey
HRXGFLXLLAVHJN-UHFFFAOYSA-N- Molecular formula
- C16H13FN2O3S
- Average molar mass
- 332.4 g/mol
- Monoisotopic mass
- 332.06309162
Names & identifiers
- Preferred name
- Ethyl 2-[(2-cyanoacetyl)amino]-4-(4-fluorophenyl)-3-thiophenecarboxylate
- IUPAC
- ethyl 2-[(2-cyanoacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
Names & synonyms
DTXSID201149784AKOS003800400Ethyl 2-[(2-cyanoacetyl)amino]-4-(4-fluorophenyl)-3-thiophenecarboxylate546116-60-3Ethyl 2-(2-cyanoacetamido)-4-(4-fluorophenyl)thiophene-3-carboxylate
Database identifiers
- CAS
546116-60-3- PubChem CID
- 4606146
- DTXSID
DTXSID201149784
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 485
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Compound notes
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