Basic information
- CAS
745039-80-9- Standard SMILES
COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc3sc4c(c3c2=O)CCCC4)cc1- InChIKey
HZNQRODFLQCHMR-UHFFFAOYSA-N- Molecular formula
- C25H21Cl2N3O3S2
- Average molar mass
- 546.5 g/mol
- Monoisotopic mass
- 545.0401393
Names & identifiers
- Preferred name
- N-(3,4-Dichlorophenyl)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-D]pyrimidin-2-YL]sulfanyl}acetamide
- IUPAC
- N-(3,4-dichlorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
- English name
- N-(3,4-Dichlorophenyl)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide
- Molecular formula
- C25H21Cl2N3O3S2
- Molecular weight
- 546.49
Names & synonyms
AKOS024319730ST50419696N-(3,4-dichlorophenyl)-2-[3-(4-methoxyphenyl)-4-oxo(3,5,6,7,8-pentahydrobenzo[ b]thiopheno[2,3-d]pyrimidin-2-ylthio)]acetamideN-(3,4-DICHLOROPHENYL)-2-{[3-(4-METHOXYPHENYL)-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL]SULFANYL}ACETAMIDEAcetamide, N-(3,4-dichlorophenyl)-2-[[3,4,5,6,7,8-hexahydro-3-(4-methoxyphenyl)-4-oxo[1]benzothieno[2,3-d]pyrimidin-2-yl]thio]-
Database identifiers
- CAS
745039-80-9- PubChem CID
- 3850100
- EC Number
- 142-576-7
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 826
Physicochemical properties
- Density
- 1.518 · 1.518±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.636 · 11.636±0.70(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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