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Home > Pyridines > 333777-91-6
333777-91-6 | 2-(4-Benzo[1,3]dioxol-5-yl-3-cyano-6-phenyl-pyridin-2-ylsulfanyl)-N-phenyl-propionamide
CAS No: 333777-91-6 Catalog No: AG01EVF5 MDL No:
Product Description
Catalog Number:
AG01EVF5
Chemical Name:
2-(4-Benzo[1,3]dioxol-5-yl-3-cyano-6-phenyl-pyridin-2-ylsulfanyl)-N-phenyl-propionamide
CAS Number:
333777-91-6
Molecular Formula:
C28H21N3O3S
Molecular Weight:
479.5496
IUPAC Name:
2-[4-(1,3-benzodioxol-5-yl)-3-cyano-6-phenylpyridin-2-yl]sulfanyl-N-phenylpropanamide
InChI:
InChI=1S/C28H21N3O3S/c1-18(27(32)30-21-10-6-3-7-11-21)35-28-23(16-29)22(15-24(31-28)19-8-4-2-5-9-19)20-12-13-25-26(14-20)34-17-33-25/h2-15,18H,17H2,1H3,(H,30,32)
InChI Key:
CRHRQMSNQQFIGP-UHFFFAOYSA-N
SMILES:
N#Cc1c(SC(C(=O)Nc2ccccc2)C)nc(cc1c1ccc2c(c1)OCO2)c1ccccc1
Properties
Complexity:
760
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
479.13g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
479.554g/mol
Monoisotopic Mass:
479.13g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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