Basic information
- CAS
351160-81-1- Standard SMILES
Cc1ccc(-n2c(SCCC(C)C)nc3sc4c(c3c2=O)CCC4)cc1- InChIKey
TVIPQOWCJHDHPC-UHFFFAOYSA-N- Molecular formula
- C21H24N2OS2
- Average molar mass
- 384.6 g/mol
- Monoisotopic mass
- 384.13300574
Names & identifiers
- Preferred name
- 2-(isopentylsulfanyl)-3-(4-methylphenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
- IUPAC
- 10-(3-methylbutylsulfanyl)-11-(4-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
- English name
- 2-(isopentylsulfanyl)-3-(4-methylphenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
- Molecular formula
- C21H24N2OS2
- Molecular weight
- 384.56
Names & synonyms
351160-81-12-(isopentylsulfanyl)-3-(4-methylphenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one2-[(3-methylbutyl)sulfanyl]-3-(4-methylphenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one3-(3-methylbutylsulfanyl)-2-(4-methylphenyl)-7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-1-oneSTK831442AKOS00163172010-(3-Methylbutylsulfanyl)-11-(4-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-oneAJ-292/15367023SR-01000454584SR-01000454584-12-(isopentylthio)-3-(p-tolyl)-6,7-dihydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one4H-Cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, 3,5,6,7-tetrahydro-2-[(3-methylbutyl)thio]-3-(4-methylphenyl)-
Database identifiers
- CAS
351160-81-1- PubChem CID
- 3715094
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 86.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 556
Physicochemical properties
- Boiling point
- 573.9 · 573.9±60.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- -0.26 · -0.26±0.20(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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