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3-[3-({3-amino-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2,4,6-tetraen-5-yl}sulfanyl)propyl]-3-azatricyclo[7.3.1.0?,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione

3-[3-({3-amino-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2,4,6-tetraen-5-yl}sulfanyl)propyl]-3-azatricyclo[7.3.1.0?,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione

Formula: C25H22N4O2S2

SMILES: NC1=C2C(SC3=C2CCCC3)=NC(SCCCN2C(=O)C3=CC=CC4=CC=CC(C2=O)=C34)=N1

IUPAC: 3-[3-({3-amino-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2,4,6-tetraen-5-yl}sulfanyl)propyl]-3-azatricyclo[7.3.1.0?,¹³]trideca-1(13),5,7,9,11-pentaene-2,4-dione

InChI: InChI=1S/C25H22N4O2S2/c26-21-20-15-8-1-2-11-18(15)33-22(20)28-25(27-21)32-13-5-12-29-23(30)16-9-3-6-14-7-4-10-17(19(14)16)24(29)31/h3-4,6-7,9-10H,1-2,5,8,11-13H2,(H2,26,27,28)

Composition: C (63.27%), H (4.67%), N (11.81%), O (6.74%), S (13.51%)

Molar Mass: 474.6

Atom Count: 55

Heavy Atom Count: 33

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 474.118418312
Formal Charge 0
FSP3 0.28
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 1
InChIKey UNHIOUMKPPUZLB-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 134.76
Topological Polar Surface Area 89.18
Polarizability 51.16
Ring Count 6
Rotatable Bond Count 5

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C25H22N4O2S2 $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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