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332126-94-0 | 2-[3-Cyano-4-(3,4-dimethoxy-phenyl)-6-p-tolyl-pyridin-2-ylsulfanyl]-N-phenyl-acetamide
CAS No: 332126-94-0 Catalog No: AG01EV3G MDL No:
Product Description
Catalog Number:
AG01EV3G
Chemical Name:
2-[3-Cyano-4-(3,4-dimethoxy-phenyl)-6-p-tolyl-pyridin-2-ylsulfanyl]-N-phenyl-acetamide
CAS Number:
332126-94-0
Molecular Formula:
C29H25N3O3S
Molecular Weight:
495.5921
IUPAC Name:
2-[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)pyridin-2-yl]sulfanyl-N-phenylacetamide
InChI:
InChI=1S/C29H25N3O3S/c1-19-9-11-20(12-10-19)25-16-23(21-13-14-26(34-2)27(15-21)35-3)24(17-30)29(32-25)36-18-28(33)31-22-7-5-4-6-8-22/h4-16H,18H2,1-3H3,(H,31,33)
InChI Key:
PHFUBHUCWFHUAT-UHFFFAOYSA-N
SMILES:
N#Cc1c(SCC(=O)Nc2ccccc2)nc(cc1c1ccc(c(c1)OC)OC)c1ccc(cc1)C
Properties
Complexity:
743
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
495.162g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
495.597g/mol
Monoisotopic Mass:
495.162g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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