7-Chloro-3-isopropyl-2-thioxo-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylic acid tert-butyl ester
Basic information
- CAS
258850-00-9- Standard SMILES
CC(C)C1C(=S)Nc2ccc(Cl)cc2CN1C(=O)OC(C)(C)C- InChIKey
NJYFLGPUNPYWTO-UHFFFAOYSA-N- Molecular formula
- C17H23ClN2O2S
- Average molar mass
- 354.9 g/mol
- Monoisotopic mass
- 354.1168768
Names & identifiers
- Preferred name
- 7-Chloro-3-isopropyl-2-thioxo-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylic acid tert-butyl ester
- IUPAC
- tert-butyl 7-chloro-3-propan-2-yl-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
Names & synonyms
258850-00-97-Chloro-3-isopropyl-2-thioxo-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylic acid tert-butyl ester4H-1,4-Benzodiazepine-4-carboxylic acid, 7-chloro-1,2,3,5-tetrahydro-3-(1-methylethyl)-2-thioxo-, 1,1-dimethylethyl esterDTXSID90948780tert-butyl 7-chloro-3-isopropyl-2-thioxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylatetert-Butyl 7-chloro-3-(propan-2-yl)-2-sulfanylidene-1,2,3,5-tetrahydro-4H-1,4-benzodiazepine-4-carboxylate
Database identifiers
- CAS
258850-00-9- PubChem CID
- 3002129
- DTXSID
DTXSID90948780
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 73.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 464
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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