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5-{5-chloro-2-[(2-fluorophenyl)methoxy]phenyl}-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-3-one

5-{5-chloro-2-[(2-fluorophenyl)methoxy]phenyl}-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-3-one

Formula: C23H18ClFN2O2S

SMILES: FC1=CC=CC=C1COC1=CC=C(Cl)C=C1C1=NC(=O)C2=C(N1)SC1=C2CCCC1

IUPAC: 5-{5-chloro-2-[(2-fluorophenyl)methoxy]phenyl}-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-3-one

InChI: InChI=1S/C23H18ClFN2O2S/c24-14-9-10-18(29-12-13-5-1-3-7-17(13)25)16(11-14)21-26-22(28)20-15-6-2-4-8-19(15)30-23(20)27-21/h1,3,5,7,9-11H,2,4,6,8,12H2,(H,26,27,28)

Composition: C (62.65%), H (4.12%), Cl (8.04%), F (4.31%), N (6.35%), O (7.26%), S (7.27%)

Molar Mass: 440.92

Atom Count: 48

Heavy Atom Count: 30

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 440.0761549
Formal Charge 0
FSP3 0.22
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey HOFISIZQZUNSPZ-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 117.41
Topological Polar Surface Area 50.69
Polarizability 43.6
Ring Count 5
Rotatable Bond Count 4

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C23H18ClFN2O2S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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