Basic information
- CAS
302803-32-3- Standard SMILES
COC(=O)c1c(NC(=O)COc2ccc(C(C)(C)C)cc2)sc2c1CCC2- InChIKey
VDCBFZIHLQWHDY-UHFFFAOYSA-N- Molecular formula
- C21H25NO4S
- Average molar mass
- 387.5 g/mol
- Monoisotopic mass
- 387.15042945
Names & identifiers
- Preferred name
- methyl 2-{[(4-tert-butylphenoxy)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
- IUPAC
- methyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
- English name
- methyl 2-{[(4-tert-butylphenoxy)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
- Molecular formula
- C21H25NO4S
- Molecular weight
- 387.49
Names & synonyms
methyl 2-{[(4-tert-butylphenoxy)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylateOprea1_145103AF-399/13428286STK948079AKOS001624211methyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylateSR-01000429764SR-01000429764-1methyl 2-[2-(4-tert-butylphenoxy)acetamido]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[[2-[4-(1,1-dimethylethyl)phenoxy]acetyl]amino]-5,6-dihydro-, methyl ester
Database identifiers
- CAS
302803-32-3- PubChem CID
- 978671
- EC Number
- 144-614-8
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 92.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 539
Physicochemical properties
- Boiling point
- 598.3 · 598.3±50.0 °C(Predicted)
- Density
- 1.233 · 1.233±0.06 g/cm3(Predicted)
- pka
- 12.56 · 12.56±0.20(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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