Basic information
- CAS
354541-97-2- Standard SMILES
CC(C)OC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc2c1CCCC2- InChIKey
PGNFPYSPUILFQQ-UHFFFAOYSA-N- Molecular formula
- C22H25Cl2NO4S
- Average molar mass
- 470.4 g/mol
- Monoisotopic mass
- 469.0881348
Names & identifiers
- Preferred name
- Propan-2-yl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- propan-2-yl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- English name
- isopropyl 2-{[4-(2,4-dichlorophenoxy)butanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- Molecular formula
- C22H25Cl2NO4S
- Molecular weight
- 470.41
Names & synonyms
propan-2-yl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateisopropyl 2-{[4-(2,4-dichlorophenoxy)butanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateAK-968/37005228STK425704AKOS003241267ST50910633354541-97-2methylethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4,5,6,7-tetrahydrobenzo[b ]thiophene-3-carboxylatepropan-2-yl 2-{[4-(2,4-dichlorophenoxy)butanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateBenzo[b]thiophene-3-carboxylic acid, 2-[[4-(2,4-dichlorophenoxy)-1-oxobutyl]amino]-4,5,6,7-tetrahydro-, 1-methylethyl ester
Database identifiers
- CAS
354541-97-2- PubChem CID
- 1748792
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 92.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 593
Physicochemical properties
- Boiling point
- 666.5 · 666.5±55.0 °C(Predicted)
- Density
- 1.323 · 1.323±0.06 g/cm3(Predicted)
- pka
- 13.96 · 13.96±0.20(Predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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