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11-methyl-5-{5-[3-(trifluoromethyl)phenyl]furan-2-yl}-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

11-methyl-5-{5-[3-(trifluoromethyl)phenyl]furan-2-yl}-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

Formula: C22H19F3N2O2S

SMILES: CC1CCC2=C(C1)SC1=C2C(=O)NC(N1)C1=CC=C(O1)C1=CC=CC(=C1)C(F)(F)F

IUPAC: 11-methyl-5-{5-[3-(trifluoromethyl)phenyl]furan-2-yl}-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

InChI: InChI=1/C22H19F3N2O2S/c1-11-5-6-14-17(9-11)30-21-18(14)20(28)26-19(27-21)16-8-7-15(29-16)12-3-2-4-13(10-12)22(23,24)25/h2-4,7-8,10-11,19,27H,5-6,9H2,1H3,(H,26,28)

Composition: C (61.10%), H (4.43%), F (13.18%), N (6.48%), O (7.40%), S (7.41%)

Molar Mass: 432.46

Atom Count: 49

Heavy Atom Count: 30

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 2
Exact Mass 432.111933523
Formal Charge 0
FSP3 0.32
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 2
InChIKey YTSAAUWGZRTHMJ-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 109.22
Topological Polar Surface Area 54.27
Polarizability 40.84
Ring Count 5
Rotatable Bond Count 3

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C22H19F3N2O2S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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