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

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

Formula: C26H25ClN2O4S

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

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

InChI: InChI=1S/C26H25ClN2O4S/c1-15-7-9-17(10-8-15)32-11-12-33-23-19(27)13-16(14-20(23)31-2)24-28-25(30)22-18-5-3-4-6-21(18)34-26(22)29-24/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,28,29,30)

Composition: C (62.83%), H (5.07%), Cl (7.13%), N (5.64%), O (12.88%), S (6.45%)

Molar Mass: 497.01

Atom Count: 59

Heavy Atom Count: 34

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 496.1223562
Formal Charge 0
FSP3 0.31
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 1
InChIKey MTZGKDHNSXKSNG-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 134.64
Topological Polar Surface Area 69.15
Polarizability 50.76
Ring Count 5
Rotatable Bond Count 7

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C26H25ClN2O4S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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