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439096-81-8 | 3-(benzylsulfanyl)-1-(2-methylphenyl)-5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile
CAS No: 439096-81-8 Catalog No: AG00IXV1 MDL No:MFCD03012109
Product Description
Catalog Number:
AG00IXV1
Chemical Name:
3-(benzylsulfanyl)-1-(2-methylphenyl)-5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile
CAS Number:
439096-81-8
Molecular Formula:
C23H20N2S
Molecular Weight:
356.4833
MDL Number:
MFCD03012109
IUPAC Name:
3-benzylsulfanyl-1-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
InChI:
InChI=1S/C23H20N2S/c1-16-8-5-6-11-18(16)22-20-13-7-12-19(20)21(14-24)23(25-22)26-15-17-9-3-2-4-10-17/h2-6,8-11H,7,12-13,15H2,1H3
InChI Key:
VMGSUHCTILZDLH-UHFFFAOYSA-N
SMILES:
N#Cc1c(SCc2ccccc2)nc(c2c1CCC2)c1ccccc1C
Properties
Complexity:
506
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
356.135g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
356.487g/mol
Monoisotopic Mass:
356.135g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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