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Home > Nitro Compounds > 332018-56-1
332018-56-1 | 2-[3-Cyano-4-(3,4-dimethoxy-phenyl)-6-phenyl-pyridin-2-ylsulfanyl]-N-(4-nitro-phenyl)-acetamide
CAS No: 332018-56-1 Catalog No: AG01EV0H MDL No:
Product Description
Catalog Number:
AG01EV0H
Chemical Name:
2-[3-Cyano-4-(3,4-dimethoxy-phenyl)-6-phenyl-pyridin-2-ylsulfanyl]-N-(4-nitro-phenyl)-acetamide
CAS Number:
332018-56-1
Molecular Formula:
C28H22N4O5S
Molecular Weight:
526.5631
IUPAC Name:
2-[3-cyano-4-(3,4-dimethoxyphenyl)-6-phenylpyridin-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
InChI:
InChI=1S/C28H22N4O5S/c1-36-25-13-8-19(14-26(25)37-2)22-15-24(18-6-4-3-5-7-18)31-28(23(22)16-29)38-17-27(33)30-20-9-11-21(12-10-20)32(34)35/h3-15H,17H2,1-2H3,(H,30,33)
InChI Key:
TUYPUJINCABQLT-UHFFFAOYSA-N
SMILES:
N#Cc1c(SCC(=O)Nc2ccc(cc2)[N+](=O)[O-])nc(cc1c1ccc(c(c1)OC)OC)c1ccccc1
Properties
Complexity:
833
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
526.131g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
526.567g/mol
Monoisotopic Mass:
526.131g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
155A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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