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332177-59-0 | 2-[3-Cyano-4-(3,4-dimethoxy-phenyl)-6-phenyl-pyridin-2-ylsulfanyl]-N-(2-methyl-4-nitro-phenyl)-acetamide
CAS No: 332177-59-0 Catalog No: AG01EV88 MDL No:
Product Description
Catalog Number:
AG01EV88
Chemical Name:
2-[3-Cyano-4-(3,4-dimethoxy-phenyl)-6-phenyl-pyridin-2-ylsulfanyl]-N-(2-methyl-4-nitro-phenyl)-acetamide
CAS Number:
332177-59-0
Molecular Formula:
C29H24N4O5S
Molecular Weight:
540.5897
IUPAC Name:
2-[3-cyano-4-(3,4-dimethoxyphenyl)-6-phenylpyridin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
InChI:
InChI=1S/C29H24N4O5S/c1-18-13-21(33(35)36)10-11-24(18)31-28(34)17-39-29-23(16-30)22(15-25(32-29)19-7-5-4-6-8-19)20-9-12-26(37-2)27(14-20)38-3/h4-15H,17H2,1-3H3,(H,31,34)
InChI Key:
XDYRLNDNPWWKHS-UHFFFAOYSA-N
SMILES:
N#Cc1c(SCC(=O)Nc2ccc(cc2C)[N+](=O)[O-])nc(cc1c1ccc(c(c1)OC)OC)c1ccccc1
Properties
Complexity:
872
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
540.147g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
540.594g/mol
Monoisotopic Mass:
540.147g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
155A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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