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332114-45-1 | 2-[3-Cyano-4-(4-methoxy-phenyl)-6-p-tolyl-pyridin-2-ylsulfanyl]-N,N-diphenyl-acetamide
CAS No: 332114-45-1 Catalog No: AG01EV32 MDL No:
Product Description
Catalog Number:
AG01EV32
Chemical Name:
2-[3-Cyano-4-(4-methoxy-phenyl)-6-p-tolyl-pyridin-2-ylsulfanyl]-N,N-diphenyl-acetamide
CAS Number:
332114-45-1
Molecular Formula:
C34H27N3O2S
Molecular Weight:
541.6621
IUPAC Name:
2-[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridin-2-yl]sulfanyl-N,N-diphenylacetamide
InChI:
InChI=1S/C34H27N3O2S/c1-24-13-15-26(16-14-24)32-21-30(25-17-19-29(39-2)20-18-25)31(22-35)34(36-32)40-23-33(38)37(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-21H,23H2,1-2H3
InChI Key:
LIJMNXCHADHNKC-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1cc(nc(c1C#N)SCC(=O)N(c1ccccc1)c1ccccc1)c1ccc(cc1)C
Properties
Complexity:
813
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
541.182g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
541.669g/mol
Monoisotopic Mass:
541.182g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
91.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.7
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