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

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

Formula: C27H27ClN2O3S

SMILES: CCC1=CC(OCCOC2=CC=C(Cl)C=C2C2=NC(=O)C3=C(N2)SC2=C3CCCC2)=CC(C)=C1

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

InChI: InChI=1S/C27H27ClN2O3S/c1-3-17-12-16(2)13-19(14-17)32-10-11-33-22-9-8-18(28)15-21(22)25-29-26(31)24-20-6-4-5-7-23(20)34-27(24)30-25/h8-9,12-15H,3-7,10-11H2,1-2H3,(H,29,30,31)

Composition: C (65.51%), H (5.50%), Cl (7.16%), N (5.66%), O (9.70%), S (6.48%)

Molar Mass: 495.03

Atom Count: 61

Heavy Atom Count: 34

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 494.1430916
Formal Charge 0
FSP3 0.33
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 1
InChIKey CIXXSGJBRSXNQN-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 137.82
Topological Polar Surface Area 59.92
Polarizability 51.79
Ring Count 5
Rotatable Bond Count 7

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C27H27ClN2O3S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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