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Home > Pyridines > 332101-12-9
332101-12-9 | 2-[3-Cyano-6-(4-ethoxy-phenyl)-4-phenyl-pyridin-2-ylsulfanyl]-malonic acid diethyl ester
CAS No: 332101-12-9 Catalog No: AG01EV2D MDL No:
Product Description
Catalog Number:
AG01EV2D
Chemical Name:
2-[3-Cyano-6-(4-ethoxy-phenyl)-4-phenyl-pyridin-2-ylsulfanyl]-malonic acid diethyl ester
CAS Number:
332101-12-9
Molecular Formula:
C27H26N2O5S
Molecular Weight:
490.5707
IUPAC Name:
diethyl 2-[3-cyano-6-(4-ethoxyphenyl)-4-phenylpyridin-2-yl]sulfanylpropanedioate
InChI:
InChI=1S/C27H26N2O5S/c1-4-32-20-14-12-19(13-15-20)23-16-21(18-10-8-7-9-11-18)22(17-28)25(29-23)35-24(26(30)33-5-2)27(31)34-6-3/h7-16,24H,4-6H2,1-3H3
InChI Key:
NJSBZQWARCLLNK-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C(=O)OCC)Sc1nc(cc(c1C#N)c1ccccc1)c1ccc(cc1)OCC
Properties
Complexity:
708
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
490.156g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
490.574g/mol
Monoisotopic Mass:
490.156g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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