Basic information
- CAS
461654-58-0- Standard SMILES
COc1cccc(-n2cnc3sc4c(c3c2=O)CCC4)c1- InChIKey
YZBJZQVOJCYDEQ-UHFFFAOYSA-N- Molecular formula
- C16H14N2O2S
- Average molar mass
- 298.4 g/mol
- Monoisotopic mass
- 298.07759887
Names & identifiers
- Preferred name
- 3-(3-methoxyphenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
- IUPAC
- 11-(3-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
Names & synonyms
461654-58-03-(3-methoxyphenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one2-(3-methoxyphenyl)-7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-d]pyrimidin-1-oneOprea1_604650MLS000765239CHEMBL1374592DTXSID001326130HMS2736E14STK869897AKOS000676113NCGC00307035-01SMR000288656
Show more names
AB00363458-083-(3-methoxyphenyl)-6,7-dihydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one11-(3-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
Database identifiers
- CAS
461654-58-0- PubChem CID
- 899013
- DTXSID
DTXSID001326130- ChEMBL
CHEMBL1374592
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 70.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 456
Experimental & physicochemical properties
Solubility5.9 [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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