Basic information
- CAS
392318-71-7- Standard SMILES
O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccc(Cl)c(Cl)c1- InChIKey
HKVXFZZAIDWUKC-UHFFFAOYSA-N- Molecular formula
- C24H18Cl2N2O2S2
- Average molar mass
- 501.4 g/mol
Names & identifiers
- Preferred name
- 2-{[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl}-3-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
- IUPAC
- 2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
- English name
- 2-{[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl}-3-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
- Molecular formula
- C24H18Cl2N2O2S2
- Molecular weight
- 501.45
Names & synonyms
2-{[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl}-3-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-oneCHEMBL5566152AKOS0016656812-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-oneST50979800AG-690/10693024SR-01000492506SR-01000492506-12-[2-(3,4-dichlorophenyl)-2-oxoethylthio]-3-phenyl-3,5,6,7,8-pentahydrobenzo[b ]thiopheno[2,3-d]pyrimidin-4-one[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 2-[[2-(3,4-dichlorophenyl)-2-oxoethyl]thio]-5,6,7,8-tetrahydro-3-phenyl-
Database identifiers
- CAS
392318-71-7- ChEMBL
CHEMBL5566152
Properties
Computed structural properties
- XLogP
- 7.3
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 760
Physicochemical properties
- Boiling point
- 712.2 · 712.2±70.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- -0.85 · -0.85±0.20(Predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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