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336180-28-0 | 2-(3-Cyano-4,6-diphenyl-pyridin-2-ylsulfanyl)-N-(2-methyl-4-nitro-phenyl)-propionamide
CAS No: 336180-28-0 Catalog No: AG01EVIH MDL No:
Product Description
Catalog Number:
AG01EVIH
Chemical Name:
2-(3-Cyano-4,6-diphenyl-pyridin-2-ylsulfanyl)-N-(2-methyl-4-nitro-phenyl)-propionamide
CAS Number:
336180-28-0
Molecular Formula:
C28H22N4O3S
Molecular Weight:
494.5643
IUPAC Name:
2-(3-cyano-4,6-diphenylpyridin-2-yl)sulfanyl-N-(2-methyl-4-nitrophenyl)propanamide
InChI:
InChI=1S/C28H22N4O3S/c1-18-15-22(32(34)35)13-14-25(18)30-27(33)19(2)36-28-24(17-29)23(20-9-5-3-6-10-20)16-26(31-28)21-11-7-4-8-12-21/h3-16,19H,1-2H3,(H,30,33)
InChI Key:
RFHIOYYCZGIWOR-UHFFFAOYSA-N
SMILES:
N#Cc1c(SC(C(=O)Nc2ccc(cc2C)[N+](=O)[O-])C)nc(cc1c1ccccc1)c1ccccc1
Properties
Complexity:
798
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
494.141g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
494.569g/mol
Monoisotopic Mass:
494.141g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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