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

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

Formula: C25H24N2O4S

SMILES: COC1=CC=CC=C1OCCOC1=CC=CC(=C1)C1=NC(=O)C2=C(N1)SC1=C2CCCC1

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

InChI: InChI=1S/C25H24N2O4S/c1-29-19-10-3-4-11-20(19)31-14-13-30-17-8-6-7-16(15-17)23-26-24(28)22-18-9-2-5-12-21(18)32-25(22)27-23/h3-4,6-8,10-11,15H,2,5,9,12-14H2,1H3,(H,26,27,28)

Composition: C (66.95%), H (5.39%), N (6.25%), O (14.27%), S (7.15%)

Molar Mass: 448.54

Atom Count: 56

Heavy Atom Count: 32

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 448.145678435
Formal Charge 0
FSP3 0.28
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 1
InChIKey HHQWEWAJPVSDCO-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 124.79
Topological Polar Surface Area 69.15
Polarizability 47.08
Ring Count 5
Rotatable Bond Count 7

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C25H24N2O4S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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