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332375-88-9 | 2-[3-Cyano-6-(4-ethoxy-phenyl)-4-phenyl-pyridin-2-ylsulfanyl]-butyric acid ethyl ester
CAS No: 332375-88-9 Catalog No: AG01EV8W MDL No:
Product Description
Catalog Number:
AG01EV8W
Chemical Name:
2-[3-Cyano-6-(4-ethoxy-phenyl)-4-phenyl-pyridin-2-ylsulfanyl]-butyric acid ethyl ester
CAS Number:
332375-88-9
Molecular Formula:
C26H26N2O3S
Molecular Weight:
446.5612
IUPAC Name:
ethyl 2-[3-cyano-6-(4-ethoxyphenyl)-4-phenylpyridin-2-yl]sulfanylbutanoate
InChI:
InChI=1S/C26H26N2O3S/c1-4-24(26(29)31-6-3)32-25-22(17-27)21(18-10-8-7-9-11-18)16-23(28-25)19-12-14-20(15-13-19)30-5-2/h7-16,24H,4-6H2,1-3H3
InChI Key:
JJLIDQBSPIEYDR-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(Sc1nc(cc(c1C#N)c1ccccc1)c1ccc(cc1)OCC)CC
Properties
Complexity:
622
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
446.166g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
446.565g/mol
Monoisotopic Mass:
446.166g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
97.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.3
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