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334503-73-0 | 2-[3-Cyano-4-(3,4-dimethoxy-phenyl)-6-p-tolyl-pyridin-2-ylsulfanyl]-N-(2,4-dibromo-phenyl)-acetamide
CAS No: 334503-73-0 Catalog No: AG01EVFX MDL No:
Product Description
Catalog Number:
AG01EVFX
Chemical Name:
2-[3-Cyano-4-(3,4-dimethoxy-phenyl)-6-p-tolyl-pyridin-2-ylsulfanyl]-N-(2,4-dibromo-phenyl)-acetamide
CAS Number:
334503-73-0
Molecular Formula:
C29H23Br2N3O3S
Molecular Weight:
653.3842
IUPAC Name:
2-[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)pyridin-2-yl]sulfanyl-N-(2,4-dibromophenyl)acetamide
InChI:
InChI=1S/C29H23Br2N3O3S/c1-17-4-6-18(7-5-17)25-14-21(19-8-11-26(36-2)27(12-19)37-3)22(15-32)29(34-25)38-16-28(35)33-24-10-9-20(30)13-23(24)31/h4-14H,16H2,1-3H3,(H,33,35)
InChI Key:
XBAJGSDHFJQNFQ-UHFFFAOYSA-N
SMILES:
N#Cc1c(SCC(=O)Nc2ccc(cc2Br)Br)nc(cc1c1ccc(c(c1)OC)OC)c1ccc(cc1)C
Properties
Complexity:
820
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
652.981g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
653.389g/mol
Monoisotopic Mass:
650.983g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.3
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