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2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-6-tert-butyl-4-(thiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-6-tert-butyl-4-(thiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

Formula: C26H25BrN2OS2

SMILES: CC(C)(C)C1CCC2=NC(SCC(=O)C3=CC=C(Br)C=C3)=C(C#N)C(C3=CC=CS3)=C2C1

IUPAC: 2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-6-tert-butyl-4-(thiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

InChI: InChI=1/C26H25BrN2OS2/c1-26(2,3)17-8-11-21-19(13-17)24(23-5-4-12-31-23)20(14-28)25(29-21)32-15-22(30)16-6-9-18(27)10-7-16/h4-7,9-10,12,17H,8,11,13,15H2,1-3H3

Composition: C (59.42%), H (4.80%), Br (15.20%), N (5.33%), O (3.04%), S (12.20%)

Molar Mass: 525.52

Atom Count: 57

Heavy Atom Count: 32

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 1
Exact Mass 524.059169
Formal Charge 0
FSP3 0.35
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 0
InChIKey VAMFFXIUZRYRGA-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 137.62
Topological Polar Surface Area 53.75
Polarizability 53.78
Ring Count 4
Rotatable Bond Count 6

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OTAVA LTD.
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Purity LeadTime Formula PacketSize UnitPrice
90% <10 Days C26H25BrN2OS2 $162.27$162.27
MFCD02326077
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Molecule Market Select
Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C26H25BrN2OS2 $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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