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11-benzyl-5-(5-bromo-2-hydroxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

11-benzyl-5-(5-bromo-2-hydroxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

Formula: C22H20BrN3O2S

SMILES: OC1=CC=C(Br)C=C1C1NC2=C(C3=C(CN(CC4=CC=CC=C4)CC3)S2)C(=O)N1

IUPAC: 11-benzyl-5-(5-bromo-2-hydroxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

InChI: InChI=1/C22H20BrN3O2S/c23-14-6-7-17(27)16(10-14)20-24-21(28)19-15-8-9-26(11-13-4-2-1-3-5-13)12-18(15)29-22(19)25-20/h1-7,10,20,25,27H,8-9,11-12H2,(H,24,28)

Composition: C (56.18%), H (4.29%), Br (16.99%), N (8.93%), O (6.80%), S (6.82%)

Molar Mass: 470.39

Atom Count: 49

Heavy Atom Count: 29

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 1
Exact Mass 469.045961
Formal Charge 0
FSP3 0.23
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 3
InChIKey MMJKHLUROWMUTD-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 119.73
Topological Polar Surface Area 64.6
Polarizability 44.7
Ring Count 5
Rotatable Bond Count 3

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C22H20BrN3O2S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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