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

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

Formula: C21H25N3O3S

SMILES: CCC(C)(C)C1CCC2=C(C1)SC1=C2C(=O)NC(N1)C1=CC=CC(=C1)[N+]([O-])=O

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

InChI: InChI=1/C21H25N3O3S/c1-4-21(2,3)13-8-9-15-16(11-13)28-20-17(15)19(25)22-18(23-20)12-6-5-7-14(10-12)24(26)27/h5-7,10,13,18,23H,4,8-9,11H2,1-3H3,(H,22,25)

Composition: C (63.14%), H (6.31%), N (10.52%), O (12.01%), S (8.02%)

Molar Mass: 399.51

Atom Count: 53

Heavy Atom Count: 28

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 2
Exact Mass 399.161662851
Formal Charge 0
FSP3 0.48
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey NGGISFSTYUQVBW-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 110.39
Topological Polar Surface Area 84.27
Polarizability 41.23
Ring Count 4
Rotatable Bond Count 4

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C21H25N3O3S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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