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11-(2-methylbutan-2-yl)-5-(naphthalen-1-yl)-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

11-(2-methylbutan-2-yl)-5-(naphthalen-1-yl)-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

Formula: C25H28N2OS

SMILES: CCC(C)(C)C1CCC2=C(C1)SC1=C2C(=O)NC(N1)C1=CC=CC2=CC=CC=C12

IUPAC: 11-(2-methylbutan-2-yl)-5-(naphthalen-1-yl)-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

InChI: InChI=1/C25H28N2OS/c1-4-25(2,3)16-12-13-19-20(14-16)29-24-21(19)23(28)26-22(27-24)18-11-7-9-15-8-5-6-10-17(15)18/h5-11,16,22,27H,4,12-14H2,1-3H3,(H,26,28)

Composition: C (74.22%), H (6.98%), N (6.92%), O (3.95%), S (7.92%)

Molar Mass: 404.57

Atom Count: 57

Heavy Atom Count: 29

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 2
Exact Mass 404.192234704
Formal Charge 0
FSP3 0.4
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 2
InChIKey ZYYWARZMEXHQOL-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 120.52
Topological Polar Surface Area 41.13
Polarizability 46.86
Ring Count 5
Rotatable Bond Count 3

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C25H28N2OS $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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