1-pentan-2-yl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
Basic information
- CAS
577761-84-3- Standard SMILES
CCCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccccc1- InChIKey
DCIRBJLVXMMCBR-UHFFFAOYSA-N- Molecular formula
- C17H21N3O2S
- Average molar mass
- 331.4 g/mol
- Monoisotopic mass
- 331.13544809
Names & identifiers
- Preferred name
- 1-pentan-2-yl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
- IUPAC
- 1-pentan-2-yl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
Names & synonyms
577761-84-31-pentan-2-yl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione3-hydroxy-1-(pentan-2-yl)-4-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-oneMLS000778348CHEMBL1875453DCIRBJLVXMMCBR-UHFFFAOYSA-NDTXSID601321233HMS2759H03STK780426STK846696AKOS001512178AKOS005627461
Show more names
AKOS021607544CCG-1448577-hydroxy-1-(pentan-2-yl)-4-phenyl-1,2,4,6-tetrahydro-3H-pyrazolo[3,4-e][1,4]thiazepin-3-oneSMR000415142SR-01000154288SR-01000154288-11-(Pentan-2-yl)-4-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepine-3,7(2H,6H)-dione1H-Pyrazolo[3,4-E][1,4]thiazepin-7(6H)-one, 4,8-dihydro-3-hydroxy-1-(1-methylbutyl)-4-phenyl-
Database identifiers
- CAS
577761-84-3- PubChem CID
- 3449698
- DTXSID
DTXSID601321233- ChEMBL
CHEMBL1875453
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 86.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 514
Experimental & physicochemical properties
Solubility11.7 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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