Basic information
- CAS
340807-49-0- Standard SMILES
CCOC(=O)C1=C(C)NC(SCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)=C(C#N)C1c1cccs1- InChIKey
XCZHSMOOSXIBNN-UHFFFAOYSA-N- Molecular formula
- C28H35N3O3S2
- Average molar mass
- 525.7 g/mol
- Monoisotopic mass
- 525.21198433
Names & identifiers
- Preferred name
- Ethyl 6-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
- IUPAC
- ethyl 6-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
- English name
- ethyl 6-[(2-{[1-(1-adamantyl)ethyl]amino}-2-oxoethyl)sulfanyl]-5-cyano-2-methyl-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxylate
- Molecular formula
- C28H35N3O3S2
- Molecular weight
- 525.73
Names & synonyms
ethyl 6-[(2-{[1-(1-adamantyl)ethyl]amino}-2-oxoethyl)sulfanyl]-5-cyano-2-methyl-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxylateOprea1_597266AK-777/11500003STK524548AKOS003597495ethyl 6-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylateST51022819ethyl 5-cyano-2-methyl-6-[(2-oxo-2-{[1-(tricyclo[3.3.1.1~3,7~]dec-1-yl)ethyl]amino}ethyl)sulfanyl]-4-(thiophen-2-yl)-1,4-dihydropyridine-3-carboxylateethyl 6-((2-((1-((3r,5r,7r)-adamantan-1-yl)ethyl)amino)-2-oxoethyl)thio)-5-cyano-2-methyl-4-(thiophen-2-yl)-1,4-dihydropyridine-3-carboxylateethyl 6-{[N-(adamantanylethyl)carbamoyl]methylthio}-5-cyano-2-methyl-4-(2-thie nyl)-1,4-dihydropyridine-3-carboxylate3-Pyridinecarboxylic acid, 5-cyano-1,4-dihydro-2-methyl-6-[[2-oxo-2-[(1-tricyclo[3.3.1.13,7]dec-1-ylethyl)amino]ethyl]thio]-4-(2-thienyl)-, ethyl ester
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 145 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 985
Physicochemical properties
- Boiling point
- 696.3 · 696.3±55.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 14.9 · 14.90±0.46(Predicted)
Chemistry & industry
Suppliers2 total
Interbioscreen Ltd.[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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