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Home > Nitro Compounds > 332114-81-5
332114-81-5 | 2-[3-Cyano-4,6-bis-(4-methoxy-phenyl)-pyridin-2-ylsulfanyl]-N-(2-methyl-4-nitro-phenyl)-propionamide
CAS No: 332114-81-5 Catalog No: AG01EV3A MDL No:
Product Description
Catalog Number:
AG01EV3A
Chemical Name:
2-[3-Cyano-4,6-bis-(4-methoxy-phenyl)-pyridin-2-ylsulfanyl]-N-(2-methyl-4-nitro-phenyl)-propionamide
CAS Number:
332114-81-5
Molecular Formula:
C30H26N4O5S
Molecular Weight:
554.6162
IUPAC Name:
2-[3-cyano-4,6-bis(4-methoxyphenyl)pyridin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)propanamide
InChI:
InChI=1S/C30H26N4O5S/c1-18-15-22(34(36)37)9-14-27(18)32-29(35)19(2)40-30-26(17-31)25(20-5-10-23(38-3)11-6-20)16-28(33-30)21-7-12-24(39-4)13-8-21/h5-16,19H,1-4H3,(H,32,35)
InChI Key:
PGXHDJPTYLFYCU-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1nc(SC(C(=O)Nc2ccc(cc2C)[N+](=O)[O-])C)c(c(c1)c1ccc(cc1)OC)C#N
Properties
Complexity:
892
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
554.162g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
554.621g/mol
Monoisotopic Mass:
554.162g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
155A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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