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

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

Formula: C25H23ClN2O3S

SMILES: ClC1=CC=CC=C1OCCCOC1=CC=C(C=C1)C1=NC(=O)C2=C(N1)SC1=C2CCCC1

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

InChI: InChI=1S/C25H23ClN2O3S/c26-19-7-2-3-8-20(19)31-15-5-14-30-17-12-10-16(11-13-17)23-27-24(29)22-18-6-1-4-9-21(18)32-25(22)28-23/h2-3,7-8,10-13H,1,4-6,9,14-15H2,(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 0
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 AVUPSQBSJLBVAB-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 128
Topological Polar Surface Area 59.92
Polarizability 48.29
Ring Count 5
Rotatable Bond Count 7

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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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