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ethyl 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-diene-11-carboxylate

ethyl 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-diene-11-carboxylate

Formula: C19H20BrN3O5S

SMILES: CCOC(=O)N1CCC2=C(C1)SC1=C2C(=O)NC(N1)C1=CC(Br)=C(O)C(OC)=C1

IUPAC: ethyl 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-diene-11-carboxylate

InChI: InChI=1/C19H20BrN3O5S/c1-3-28-19(26)23-5-4-10-13(8-23)29-18-14(10)17(25)21-16(22-18)9-6-11(20)15(24)12(7-9)27-2/h6-7,16,22,24H,3-5,8H2,1-2H3,(H,21,25)

Composition: C (47.31%), H (4.18%), Br (16.57%), N (8.71%), O (16.58%), S (6.65%)

Molar Mass: 482.35

Atom Count: 49

Heavy Atom Count: 29

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 1
Exact Mass 481.030705
Formal Charge 0
FSP3 0.37
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 3
InChIKey NIIBPQUSZMYJFS-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 112.22
Topological Polar Surface Area 100.13
Polarizability 42.07
Ring Count 4
Rotatable Bond Count 4

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C19H20BrN3O5S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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