7-Ethyl-2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Basic information
- CAS
332412-55-2- Standard SMILES
CCC1CCc2c(sc3nc(SCc4ccc([N+](=O)[O-])cc4)n(-c4ccccc4)c(=O)c23)C1- InChIKey
MUJQZOPBLRSIJT-UHFFFAOYSA-N- Molecular formula
- C25H23N3O3S2
- Average molar mass
- 477.6 g/mol
- Monoisotopic mass
- 477.11808395
Names & identifiers
- Preferred name
- 7-Ethyl-2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- IUPAC
- 7-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- English name
- 7-ethyl-2-({4-nitrobenzyl}sulfanyl)-3-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
- Molecular formula
- C25H23N3O3S2
- Molecular weight
- 477.6
Names & synonyms
332412-55-27-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one7-ethyl-2-({4-nitrobenzyl}sulfanyl)-3-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one7-ethyl-2-[(4-nitrobenzyl)sulfanyl]-3-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-oneOprea1_753872STK508038AKOS000637130AKOS022143431AG-205/336540437-ethyl-2-((4-nitrobenzyl)thio)-3-phenyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one7-ethyl-2-[(4-nitrobenzyl)thio]-3-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 7-ethyl-5,6,7,8-tetrahydro-2-[[(4-nitrophenyl)methyl]thio]-3-phenyl-
Database identifiers
- CAS
332412-55-2- PubChem CID
- 3108318
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 758
Physicochemical properties
- Boiling point
- 692.7 · 692.7±65.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- -0.82 · -0.82±0.40(Predicted)
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