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

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

Formula: C28H30N2O4S

SMILES: CCC1=CC(OCCOC2=CC=C(C=C2OC)C2=NC(=O)C3=C(N2)SC2=C3CCCC2)=CC(C)=C1

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

InChI: InChI=1S/C28H30N2O4S/c1-4-18-13-17(2)14-20(15-18)33-11-12-34-22-10-9-19(16-23(22)32-3)26-29-27(31)25-21-7-5-6-8-24(21)35-28(25)30-26/h9-10,13-16H,4-8,11-12H2,1-3H3,(H,29,30,31)

Composition: C (68.55%), H (6.16%), N (5.71%), O (13.04%), S (6.53%)

Molar Mass: 490.62

Atom Count: 65

Heavy Atom Count: 35

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 490.192628628
Formal Charge 0
FSP3 0.36
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 1
InChIKey HWPAPWOVQFZJLI-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 139.47
Topological Polar Surface Area 69.15
Polarizability 52.44
Ring Count 5
Rotatable Bond Count 8

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C28H30N2O4S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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