[4-[[1-(4-Ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
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Basic information
- CAS
433689-03-3- Standard SMILES
CCOC(=O)c1ccc(N2NC(=O)C(=Cc3ccc(OC(=O)c4cccs4)c(OC)c3)C2=O)cc1- InChIKey
MFSXOXMBHVUGLT-UHFFFAOYSA-N- Molecular formula
- C25H20N2O7S
- Average molar mass
- 492.5 g/mol
- Monoisotopic mass
- 492.09912215
Names & identifiers
- Preferred name
- [4-[[1-(4-Ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
- IUPAC
- [4-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
- English name
- 4-({1-[4-(ethoxycarbonyl)phenyl]-3,5-dioxo-4-pyrazolidinylidene}methyl)-2-methoxyphenyl 2-thiophenecarboxylate
- Molecular formula
- C25H20N2O7S
- Molecular weight
- 492.5
Names & synonyms
4-({1-[4-(ethoxycarbonyl)phenyl]-3,5-dioxopyrazolidin-4-ylidene}methyl)-2-methoxyphenyl thiophene-2-carboxylate4-({1-[4-(ethoxycarbonyl)phenyl]-3,5-dioxo-4-pyrazolidinylidene}methyl)-2-methoxyphenyl 2-thiophenecarboxylate
Database identifiers
- CAS
433689-03-3- PubChem CID
- 1016332
Properties
Computed structural propertiesFilling in
- XLogP
- 4.4
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 855
Physicochemical properties
- Density
- 1.399 · 1.399±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 8.388 · 8.388±0.20(predicted)
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Compound notes
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