5-Ethyl-6-ethylsulfanyl-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one
Basic information
- CAS
335220-88-7- Standard SMILES
CCSc1nc2sc3c(c2c(=O)n1CC)CCC3- InChIKey
BOWOBOIDGVSLQI-UHFFFAOYSA-N- Molecular formula
- C13H16N2OS2
- Average molar mass
- 280.4 g/mol
- Monoisotopic mass
- 280.07040549
Names & identifiers
- Preferred name
- 5-Ethyl-6-ethylsulfanyl-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one
- IUPAC
- 11-ethyl-10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
Names & synonyms
335220-88-73-ethyl-2-(ethylsulfanyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one2-ethyl-3-ethylsulfanyl-7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-1-oneOprea1_309216Oprea1_616368MLS001210859CHEMBL1301282DTXSID001331781HMS2824A08STK085903AKOS0005496755-Ethyl-6-ethylsulfanyl-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one
Show more names
SMR000517641EU-0038002AB00093430-01SR-01000431409SR-01000431409-13-ethyl-2-(ethylthio)-6,7-dihydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one11-ethyl-10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
Database identifiers
- CAS
335220-88-7- PubChem CID
- 838869
- DTXSID
DTXSID001331781- ChEMBL
CHEMBL1301282
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 86.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 385
Experimental & physicochemical properties
Solubility2.2 [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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