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5-{4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl}-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-3-one

5-{4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl}-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-3-one

Formula: C28H30N2O4S

SMILES: COC1=CC(=CC=C1OCCOC1=CC(C)=CC(C)=C1)C1=NC(=O)C2=C(N1)SC1=C2CCC(C)C1

IUPAC: 5-{4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl}-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-3-one

InChI: InChI=1/C28H30N2O4S/c1-16-5-7-21-24(14-16)35-28-25(21)27(31)29-26(30-28)19-6-8-22(23(15-19)32-4)34-10-9-33-20-12-17(2)11-18(3)13-20/h6,8,11-13,15-16H,5,7,9-10,14H2,1-4H3,(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 1
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 AIVHJRSAUNSCMT-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 139.42
Topological Polar Surface Area 69.15
Polarizability 52.44
Ring Count 5
Rotatable Bond Count 7

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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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