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

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

Formula: C21H20N4OS

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

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

InChI: InChI=1/C21H20N4OS/c26-20-18-16-8-10-25(12-14-5-2-1-3-6-14)13-17(16)27-21(18)24-19(23-20)15-7-4-9-22-11-15/h1-7,9,11,19,24H,8,10,12-13H2,(H,23,26)

Composition: C (67.00%), H (5.35%), N (14.88%), O (4.25%), S (8.52%)

Molar Mass: 376.48

Atom Count: 47

Heavy Atom Count: 27

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 1
Exact Mass 376.135782454
Formal Charge 0
FSP3 0.24
Hetero Ring Count 4
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey RDWVNXOKTVKTKF-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 107.97
Topological Polar Surface Area 57.26
Polarizability 40.43
Ring Count 5
Rotatable Bond Count 3

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C21H20N4OS $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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