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337498-13-2 | 2-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethylsulfanyl]-4-(4-methoxy-phenyl)-6-p-tolyl-nicotinonitrile
CAS No: 337498-13-2 Catalog No: AG01EVJI MDL No:
Product Description
Catalog Number:
AG01EVJI
Chemical Name:
2-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethylsulfanyl]-4-(4-methoxy-phenyl)-6-p-tolyl-nicotinonitrile
CAS Number:
337498-13-2
Molecular Formula:
C31H27N3O2S
Molecular Weight:
505.6300
IUPAC Name:
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile
InChI:
InChI=1S/C31H27N3O2S/c1-21-9-11-23(12-10-21)28-18-26(22-13-15-25(36-2)16-14-22)27(19-32)31(33-28)37-20-30(35)34-17-5-7-24-6-3-4-8-29(24)34/h3-4,6,8-16,18H,5,7,17,20H2,1-2H3
InChI Key:
KWHAQVZKKDEVQT-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1cc(nc(c1C#N)SCC(=O)N1CCCc2c1cccc2)c1ccc(cc1)C
Properties
Complexity:
798
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:
6
Topological Polar Surface Area:
91.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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