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332100-80-8 | 2-[3-Cyano-4-(4-methoxy-phenyl)-6-p-tolyl-pyridin-2-ylsulfanyl]-N-(4-methyl-3-nitro-phenyl)-acetamide
CAS No: 332100-80-8 Catalog No: AG01EV27 MDL No:
Product Description
Catalog Number:
AG01EV27
Chemical Name:
2-[3-Cyano-4-(4-methoxy-phenyl)-6-p-tolyl-pyridin-2-ylsulfanyl]-N-(4-methyl-3-nitro-phenyl)-acetamide
CAS Number:
332100-80-8
Molecular Formula:
C29H24N4O4S
Molecular Weight:
524.5903
IUPAC Name:
2-[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridin-2-yl]sulfanyl-N-(4-methyl-3-nitrophenyl)acetamide
InChI:
InChI=1S/C29H24N4O4S/c1-18-4-7-21(8-5-18)26-15-24(20-9-12-23(37-3)13-10-20)25(16-30)29(32-26)38-17-28(34)31-22-11-6-19(2)27(14-22)33(35)36/h4-15H,17H2,1-3H3,(H,31,34)
InChI Key:
PTBQEWCPPABIDM-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1cc(nc(c1C#N)SCC(=O)Nc1ccc(c(c1)[N+](=O)[O-])C)c1ccc(cc1)C
Properties
Complexity:
843
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
524.152g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
524.595g/mol
Monoisotopic Mass:
524.152g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
146A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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