Ethyl 6-tert-butyl-2-{[phenyl(phenylsulfanyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Basic information
- CAS
331987-28-1- Standard SMILES
CCOC(=O)c1c(NC(=O)C(Sc2ccccc2)c2ccccc2)sc2c1CCC(C(C)(C)C)C2- InChIKey
SUIYKPHYOBMGBW-UHFFFAOYSA-N- Molecular formula
- C29H33NO3S2
- Average molar mass
- 507.7 g/mol
- Monoisotopic mass
- 507.19018626
Names & identifiers
- Preferred name
- Ethyl 6-tert-butyl-2-{[phenyl(phenylsulfanyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- ethyl 6-tert-butyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- English name
- ethyl 6-tert-butyl-2-{[phenyl(phenylsulfanyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- Molecular formula
- C29H33NO3S2
- Molecular weight
- 507.70722
Names & synonyms
331987-28-1ethyl 6-tert-butyl-2-{[phenyl(phenylsulfanyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateEthyl 6-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-2-[[2-phenyl-2-(phenylthio)acetyl]amino]benzo[b]thiophene-3-carboxylateDTXSID101105547STK421300AKOS003235046AKOS022165484ethyl 6-tert-butyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateAK-968/11841044ethyl 6-tert-butyl-2-[2-phenyl(phenylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Database identifiers
- CAS
331987-28-1- PubChem CID
- 2861979
- DTXSID
DTXSID101105547
Properties
Computed structural properties
- XLogP
- 8.7
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 711
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Compound notes
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