Basic information
- CAS
309742-30-1- Standard SMILES
CC(C)(C)C1CCc2c(sc3nc(SCC(=O)c4ccc(Br)cc4)n(-c4ccccc4)c(=O)c23)C1- InChIKey
IGYSDJVGHIAGGE-UHFFFAOYSA-N- Molecular formula
- C28H27BrN2O2S2
- Average molar mass
- 567.6 g/mol
- Monoisotopic mass
- 566.06973
Names & identifiers
- Preferred name
- 2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-7-tert-butyl-3-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
- IUPAC
- 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-7-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Names & synonyms
2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-7-tert-butyl-3-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-oneDTXSID101103103STK522956AKOS001743679AKOS016137131309742-30-1SR-01000530275SR-01000530275-12-[[2-(4-Bromophenyl)-2-oxoethyl]thio]-7-(1,1-dimethylethyl)-5,6,7,8-tetrahydro-3-phenyl[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
Database identifiers
- CAS
309742-30-1- PubChem CID
- 3873005
- DTXSID
DTXSID101103103
Properties
Computed structural properties
- XLogP
- 8.3
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 829
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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