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4-(4-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-3-one

4-(4-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-3-one

Formula: C24H18ClF3N2OS2

SMILES: FC(F)(F)C1=CC(CSC2=NC3=C(C4=C(CCCC4)S3)C(=O)N2C2=CC=C(Cl)C=C2)=CC=C1

IUPAC: 4-(4-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-3-one

InChI: InChI=1S/C24H18ClF3N2OS2/c25-16-8-10-17(11-9-16)30-22(31)20-18-6-1-2-7-19(18)33-21(20)29-23(30)32-13-14-4-3-5-15(12-14)24(26,27)28/h3-5,8-12H,1-2,6-7,13H2

Composition: C (56.86%), H (3.58%), Cl (6.99%), F (11.24%), N (5.53%), O (3.16%), S (12.65%)

Molar Mass: 506.99

Atom Count: 51

Heavy Atom Count: 33

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 506.0501177
Formal Charge 0
FSP3 0.25
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 0
InChIKey DIFLYBRKGXNSEQ-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 129.11
Topological Polar Surface Area 32.67
Polarizability 47.38
Ring Count 5
Rotatable Bond Count 5

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C24H18ClF3N2OS2 $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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