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

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

Formula: C22H21N3O2S

SMILES: OC1=CC=C(C=C1)C1NC2=C(C3=C(CN(CC4=CC=CC=C4)CC3)S2)C(=O)N1

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

InChI: InChI=1/C22H21N3O2S/c26-16-8-6-15(7-9-16)20-23-21(27)19-17-10-11-25(12-14-4-2-1-3-5-14)13-18(17)28-22(19)24-20/h1-9,20,24,26H,10-13H2,(H,23,27)

Composition: C (67.50%), H (5.41%), N (10.73%), O (8.17%), S (8.19%)

Molar Mass: 391.49

Atom Count: 49

Heavy Atom Count: 28

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 1
Exact Mass 391.135448102
Formal Charge 0
FSP3 0.23
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 3
InChIKey WYFJZBXPAKAKRB-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 112.1
Topological Polar Surface Area 64.6
Polarizability 41.93
Ring Count 5
Rotatable Bond Count 3

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C22H21N3O2S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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