Basic information
- CAS
5682-54-2- Standard SMILES
Cc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nc3sc4c(c3c2=O)CCCC4)cc1C- InChIKey
CMXYIJZIZBYFPF-UHFFFAOYSA-N- Molecular formula
- C25H23N3O3S2
- Average molar mass
- 477.6 g/mol
- Monoisotopic mass
- 477.11808395
Names & identifiers
- Preferred name
- 3-(3,4-Dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- IUPAC
- 3-(3,4-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Names & synonyms
5682-54-23-(3,4-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-oneDTXSID004112583-(3,4-Dimethylphenyl)-2-{[(4-nitrophenyl)methyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
Database identifiers
- CAS
5682-54-2- PubChem CID
- 5223672
- DTXSID
DTXSID00411258
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 779
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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