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

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

Formula: C25H23N3O5S

SMILES: CCOC(=O)N1CCC2=C(C1)SC1=C2C(=O)NC(N1)C1=CC=C(OC(=O)C2=CC=CC=C2)C=C1

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

InChI: InChI=1/C25H23N3O5S/c1-2-32-25(31)28-13-12-18-19(14-28)34-23-20(18)22(29)26-21(27-23)15-8-10-17(11-9-15)33-24(30)16-6-4-3-5-7-16/h3-11,21,27H,2,12-14H2,1H3,(H,26,29)

Composition: C (62.88%), H (4.85%), N (8.80%), O (16.75%), S (6.71%)

Molar Mass: 477.54

Atom Count: 57

Heavy Atom Count: 34

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 1
Exact Mass 477.135842027
Formal Charge 0
FSP3 0.24
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey BGKXUZFOSHPBII-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 127.96
Topological Polar Surface Area 96.97
Polarizability 48.09
Ring Count 5
Rotatable Bond Count 6

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C25H23N3O5S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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