ethyl 2-acetamido-7-(3,4,5-trimethoxybenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
Basic information
- CAS
333774-46-2- Standard SMILES
CCOC(=O)c1c(NC(C)=O)sc2c1CCCC2=NOC(=O)c1cc(OC)c(OC)c(OC)c1- InChIKey
QHMPULKEKSEUOE-UHFFFAOYSA-N- Molecular formula
- C23H26N2O8S
- Average molar mass
- 490.5 g/mol
- Monoisotopic mass
- 490.14098697
Names & identifiers
- Preferred name
- ethyl 2-acetamido-7-(3,4,5-trimethoxybenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
- IUPAC
- ethyl 2-acetamido-7-(3,4,5-trimethoxybenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
- English name
- ethyl 2-(acetylamino)-7-{[(3,4,5-trimethoxybenzoyl)oxy]imino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- Molecular formula
- C23H26N2O8S
- Molecular weight
- 490.53
Names & synonyms
ethyl 2-acetamido-7-{[(3,4,5-trimethoxybenzoyl)oxy]imino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 2-(acetylamino)-7-{[(3,4,5-trimethoxybenzoyl)oxy]imino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateBenzo[b]thiophene-3-carboxylic acid, 2-(acetylamino)-4,5,6,7-tetrahydro-7-[[(3,4,5-trimethoxybenzoyl)oxy]imino]-, ethyl ester
Database identifiers
- CAS
333774-46-2- PubChem CID
- 998818
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 764
Physicochemical properties
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 13.79 · 13.79±0.20(Predicted)
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