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332375-63-0 | 2-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethylsulfanyl]-6-(4-ethoxy-phenyl)-4-phenyl-nicotinonitrile
CAS No: 332375-63-0 Catalog No: AG01EV8U MDL No:
Product Description
Catalog Number:
AG01EV8U
Chemical Name:
2-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethylsulfanyl]-6-(4-ethoxy-phenyl)-4-phenyl-nicotinonitrile
CAS Number:
332375-63-0
Molecular Formula:
C31H27N3O2S
Molecular Weight:
505.6300
IUPAC Name:
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-(4-ethoxyphenyl)-4-phenylpyridine-3-carbonitrile
InChI:
InChI=1S/C31H27N3O2S/c1-2-36-25-16-14-23(15-17-25)28-19-26(22-9-4-3-5-10-22)27(20-32)31(33-28)37-21-30(35)34-18-8-12-24-11-6-7-13-29(24)34/h3-7,9-11,13-17,19H,2,8,12,18,21H2,1H3
InChI Key:
LHZWZJHZIAHYCO-UHFFFAOYSA-N
SMILES:
CCOc1ccc(cc1)c1nc(SCC(=O)N2CCCc3c2cccc3)c(c(c1)c1ccccc1)C#N
Properties
Complexity:
785
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
505.182g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
505.636g/mol
Monoisotopic Mass:
505.182g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
91.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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