ethyl 2-{[(2-bromophenyl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Basic information
- CAS
300828-81-3- Standard SMILES
CCOC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCC2- InChIKey
OPQYOTJDGJHCRL-UHFFFAOYSA-N- Molecular formula
- C17H16BrNO3S
- Average molar mass
- 394.3 g/mol
- Monoisotopic mass
- 393.00343
Names & identifiers
- Preferred name
- ethyl 2-{[(2-bromophenyl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
- IUPAC
- ethyl 2-[(2-bromobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
- English name
- Et 2-((2-bromobenzoyl)amino)-5,6-dihydro-4H-cyclopenta(b)thiophene-3-carboxylate
- Molecular formula
- C17H16BrNO3S
- Molecular weight
- 394.28
Names & synonyms
Oprea1_202818Oprea1_781058STK361850AKOS000536104CCG-285481ST50183196UNM000003522501SR-01000404846SR-01000404846-1ET 2-((2-BROMOBENZOYL)AMINO)-5,6-DIHYDRO-4H-CYCLOPENTA(B)THIOPHENE-3-CARBOXYLATEethyl 2-(2-bromobenzamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylateethyl 2-[(2-bromophenyl)carbonylamino]-4,5,6-trihydrocyclopenta[2,1-b]thiophen e-3-carboxylate
Show more names
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[(2-bromobenzoyl)amino]-5,6-dihydro-, ethyl ester
ethyl 2-{[(2-bromophenyl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Database identifiers
- CAS
300828-81-3- PubChem CID
- 986432
- EC Number
- 169-048-9
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 83.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 461
Physicochemical properties
- Boiling point
- 468.357 · 468.357±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.531 · 1.531±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.964 · 11.964±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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