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11-tert-butyl-5-[3-ethoxy-4-(3-phenoxypropoxy)phenyl]-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-3-one

11-tert-butyl-5-[3-ethoxy-4-(3-phenoxypropoxy)phenyl]-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-3-one

Formula: C31H36N2O4S

SMILES: CCOC1=CC(=CC=C1OCCCOC1=CC=CC=C1)C1=NC(=O)C2=C(N1)SC1=C2CCC(C1)C(C)(C)C

IUPAC: 11-tert-butyl-5-[3-ethoxy-4-(3-phenoxypropoxy)phenyl]-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-3-one

InChI: InChI=1/C31H36N2O4S/c1-5-35-25-18-20(12-15-24(25)37-17-9-16-36-22-10-7-6-8-11-22)28-32-29(34)27-23-14-13-21(31(2,3)4)19-26(23)38-30(27)33-28/h6-8,10-12,15,18,21H,5,9,13-14,16-17,19H2,1-4H3,(H,32,33,34)

Composition: C (69.90%), H (6.81%), N (5.26%), O (12.01%), S (6.02%)

Molar Mass: 532.7

Atom Count: 74

Heavy Atom Count: 38

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 1
Exact Mass 532.239578821
Formal Charge 0
FSP3 0.42
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 1
InChIKey DHHLGBSTVLXGLT-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 152.58
Topological Polar Surface Area 69.15
Polarizability 58.11
Ring Count 5
Rotatable Bond Count 10

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C31H36N2O4S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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