6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
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Basic information
- CAS
342398-75-8- Standard SMILES
COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)c2ccc(Br)cc2)=C(C#N)C1c1ccccc1Cl- InChIKey
GRKPQQJYQSCPIH-UHFFFAOYSA-N- Molecular formula
- C29H23BrClN3O3S
- Average molar mass
- 608.9 g/mol
- Monoisotopic mass
- 607.0332
Names & identifiers
- Preferred name
- 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
- IUPAC
- 6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
- English name
- 6-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydro-3-pyridinecarboxamide
- Molecular formula
- C29H23BrClN3O3S
- Molecular weight
- 608.93
Names & synonyms
6-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydro-3-pyridinecarboxamideAE-848/37018153STK699881AKOS0056071196-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide6-((2-(4-bromophenyl)-2-oxoethyl)thio)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide6-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide3-Pyridinecarboxamide, 6-[[2-(4-bromophenyl)-2-oxoethyl]thio]-4-(2-chlorophenyl)-5-cyano-1,4-dihydro-N-(2-methoxyphenyl)-2-methyl-
Database identifiers
- CAS
342398-75-8- PubChem CID
- 4242606
Properties
Computed structural propertiesFilling in
- XLogP
- 6.4
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,000
Physicochemical properties
- Boiling point
- 766.8 · 766.8±60.0 °C(Predicted)
- Density
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- pka
- 13.56 · 13.56±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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