methyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Basic information
- CAS
302803-03-8- Standard SMILES
COC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc2c1CCC2- InChIKey
YIWXSMMMFJXEGS-UHFFFAOYSA-N- Molecular formula
- C16H14ClNO3S
- Average molar mass
- 335.8 g/mol
- Monoisotopic mass
- 335.0382922
Names & identifiers
- Preferred name
- methyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
- IUPAC
- methyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
- English name
- AURORA 5047
- Molecular formula
- C16H14ClNO3S
- Molecular weight
- 335.81
Names & synonyms
methyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylatemethyl 2-(3-chlorobenzamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylateOprea1_738382STK401683AKOS001624371EU-0037837ST50187898AB00672829-01AK-968/13408194SR-01000429743SR-01000429743-1ME 2-((3-CL-BENZOYL)AMINO)-5,6-DIHYDRO-4H-CYCLOPENTA(B)THIOPHENE-3-CARBOXYLATE
Show more names
AURORA 50474H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-, methyl ester
302803-03-8methyl 2-[(3-chlorophenyl)carbonylamino]-4,5,6-trihydrocyclopenta[2,1-b]thioph ene-3-carboxylatemethyl 2-{[(3-chlorophenyl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Database identifiers
- CAS
302803-03-8- PubChem CID
- 718803
- EC Number
- 144-435-5
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 83.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 447
Physicochemical properties
- Boiling point
- 442.9 · 442.9±45.0 °C(Predicted)
- Density
- 1.418 · 1.418±0.06 g/cm3(Predicted)
- pka
- 12.19 · 12.19±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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Compound notes
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