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11-ethyl-5-[5-(2-fluorophenyl)furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

11-ethyl-5-[5-(2-fluorophenyl)furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

Formula: C21H20FN3O2S

SMILES: CCN1CCC2=C(C1)SC1=C2C(=O)NC(N1)C1=CC=C(O1)C1=CC=CC=C1F

IUPAC: 11-ethyl-5-[5-(2-fluorophenyl)furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

InChI: InChI=1/C21H20FN3O2S/c1-2-25-10-9-13-17(11-25)28-21-18(13)20(26)23-19(24-21)16-8-7-15(27-16)12-5-3-4-6-14(12)22/h3-8,19,24H,2,9-11H2,1H3,(H,23,26)

Composition: C (63.46%), H (5.07%), F (4.78%), N (10.57%), O (8.05%), S (8.07%)

Molar Mass: 397.47

Atom Count: 48

Heavy Atom Count: 28

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 1
Exact Mass 397.126026233
Formal Charge 0
FSP3 0.29
Hetero Ring Count 4
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey CVCJOGBMGGUPHA-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 107.88
Topological Polar Surface Area 57.51
Polarizability 41.07
Ring Count 5
Rotatable Bond Count 3

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C21H20FN3O2S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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