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Home > Nitro Compounds > 332100-42-2
332100-42-2 | 2-[3-Cyano-4-(3,4-dimethoxy-phenyl)-6-p-tolyl-pyridin-2-ylsulfanyl]-N-(2-methyl-4-nitro-phenyl)-propionamide
CAS No: 332100-42-2 Catalog No: AG01EV1V MDL No:
Product Description
Catalog Number:
AG01EV1V
Chemical Name:
2-[3-Cyano-4-(3,4-dimethoxy-phenyl)-6-p-tolyl-pyridin-2-ylsulfanyl]-N-(2-methyl-4-nitro-phenyl)-propionamide
CAS Number:
332100-42-2
Molecular Formula:
C31H28N4O5S
Molecular Weight:
568.6428
IUPAC Name:
2-[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)pyridin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)propanamide
InChI:
InChI=1S/C31H28N4O5S/c1-18-6-8-21(9-7-18)27-16-24(22-10-13-28(39-4)29(15-22)40-5)25(17-32)31(34-27)41-20(3)30(36)33-26-12-11-23(35(37)38)14-19(26)2/h6-16,20H,1-5H3,(H,33,36)
InChI Key:
WPCVKXNYUOHHGB-UHFFFAOYSA-N
SMILES:
N#Cc1c(SC(C(=O)Nc2ccc(cc2C)[N+](=O)[O-])C)nc(cc1c1ccc(c(c1)OC)OC)c1ccc(cc1)C
Properties
Complexity:
931
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
568.178g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
568.648g/mol
Monoisotopic Mass:
568.178g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
155A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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