Ethyl 2-(3,4,5-trimethoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
Basic information
- CAS
72625-07-1- Standard SMILES
CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CCCC2- InChIKey
SYESHSJPKCQEJC-UHFFFAOYSA-N- Molecular formula
- C21H25NO6S
- Average molar mass
- 419.5 g/mol
- Monoisotopic mass
- 419.14025869
Names & identifiers
- Preferred name
- Ethyl 2-(3,4,5-trimethoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
- IUPAC
- ethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- English name
- ethyl 2-(3,4,5-trimethoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
- Molecular formula
- C21H25NO6S
- Molecular weight
- 419.49
Names & synonyms
72625-07-1ethyl 2-(3,4,5-trimethoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateethyl 2-(3,4,5-trimethoxybenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 2-{[(3,4,5-trimethoxyphenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateOprea1_178519Oprea1_483124CHEMBL1597360SCHEMBL20704641HMS1795O18BBL008112MFCD00265019
Show more names
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[(3,4,5-trimethoxybenzoyl)amino]-, ethyl ester
STK281740AKOS000541363NCGC00098376-01VS-01831CS-0299224SR-01000408789SR-01000408789-1Z27680733
Database identifiers
- CAS
72625-07-1
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 561
Physicochemical properties
- Boiling point
- 538.8 · 538.8±50.0 °C(Predicted)
- Density
- 1.267 · 1.267±0.06 g/cm3(Predicted)
- pka
- 12.05 · 12.05±0.20(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
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Related reactions
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Compound notes
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