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

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

Formula: C25H23ClN2O3S

SMILES: COC1=CC(=CC=C1OCC1=CC=C(Cl)C=C1)C1=NC(=O)C2=C(N1)SC1=C2CCC(C)C1

IUPAC: 5-{4-[(4-chlorophenyl)methoxy]-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/C25H23ClN2O3S/c1-14-3-9-18-21(11-14)32-25-22(18)24(29)27-23(28-25)16-6-10-19(20(12-16)30-2)31-13-15-4-7-17(26)8-5-15/h4-8,10,12,14H,3,9,11,13H2,1-2H3,(H,27,28,29)

Composition: C (64.30%), H (4.96%), Cl (7.59%), N (6.00%), O (10.28%), S (6.87%)

Molar Mass: 466.98

Atom Count: 55

Heavy Atom Count: 32

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 1
Exact Mass 466.1117915
Formal Charge 0
FSP3 0.28
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 1
InChIKey MYWYUBYZDGKFSU-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 128.21
Topological Polar Surface Area 59.92
Polarizability 48.26
Ring Count 5
Rotatable Bond Count 5

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C25H23ClN2O3S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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