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

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

Formula: C23H21N3O3S

SMILES: O=C1NC(NC2=C1C1=C(CN(CC3=CC=CC=C3)CC1)S2)C1=CC=C2OCOC2=C1

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

InChI: InChI=1/C23H21N3O3S/c27-22-20-16-8-9-26(11-14-4-2-1-3-5-14)12-19(16)30-23(20)25-21(24-22)15-6-7-17-18(10-15)29-13-28-17/h1-7,10,21,25H,8-9,11-13H2,(H,24,27)

Composition: C (65.85%), H (5.05%), N (10.02%), O (11.44%), S (7.64%)

Molar Mass: 419.5

Atom Count: 51

Heavy Atom Count: 30

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 1
Exact Mass 419.130362722
Formal Charge 0
FSP3 0.26
Hetero Ring Count 4
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 2
InChIKey PXANJWAIEGGWLM-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 115.89
Topological Polar Surface Area 62.83
Polarizability 43.81
Ring Count 6
Rotatable Bond Count 3

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C23H21N3O3S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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