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

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

Formula: C26H30N4OS

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

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

InChI: InChI=1/C26H30N4OS/c1-3-30(4-2)20-12-10-19(11-13-20)24-27-25(31)23-21-14-15-29(16-18-8-6-5-7-9-18)17-22(21)32-26(23)28-24/h5-13,24,28H,3-4,14-17H2,1-2H3,(H,27,31)

Composition: C (69.92%), H (6.77%), N (12.55%), O (3.58%), S (7.18%)

Molar Mass: 446.61

Atom Count: 62

Heavy Atom Count: 32

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 1
Exact Mass 446.214032776
Formal Charge 0
FSP3 0.35
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey TWKNAOBWHJRTBP-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 134.05
Topological Polar Surface Area 47.61
Polarizability 49.83
Ring Count 5
Rotatable Bond Count 6

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C26H30N4OS $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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