Ethyl 2-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Basic information
- CAS
384821-62-9- Standard SMILES
CCOC(=O)c1c(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)sc2c1CCC(C(C)(C)C)C2- InChIKey
HNPBUTLSHFNNHV-UHFFFAOYSA-N- Molecular formula
- C21H27BrN4O5S
- Average molar mass
- 527.4 g/mol
- Monoisotopic mass
- 526.08855
Names & identifiers
- Preferred name
- Ethyl 2-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- ethyl 2-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- English name
- ethyl 2-[({4-bromo-3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- Molecular formula
- C21H27BrN4O5S
- Molecular weight
- 527.43188
Names & synonyms
ethyl 2-[({4-bromo-3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateSTL405565AKOS003921097ethyl 2-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateST009805AK-968/12024009ethyl 2-{[(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetyl]amino}-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 6-(tert-butyl)-2-[2-(4-bromo-5-methyl-3-nitropyrazolyl)acetylamino]-4,5, 6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
Database identifiers
- CAS
384821-62-9- PubChem CID
- 3123011
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 147 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 730
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