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2-methoxy-4-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-5-yl}phenyl 4-methylbenzoate

2-methoxy-4-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-5-yl}phenyl 4-methylbenzoate

Formula: C26H26N2O4S

SMILES: COC1=CC(=CC=C1OC(=O)C1=CC=C(C)C=C1)C1NC2=C(C3=C(CC(C)CC3)S2)C(=O)N1

IUPAC: 2-methoxy-4-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-5-yl}phenyl 4-methylbenzoate

InChI: InChI=1/C26H26N2O4S/c1-14-4-7-16(8-5-14)26(30)32-19-11-9-17(13-20(19)31-3)23-27-24(29)22-18-10-6-15(2)12-21(18)33-25(22)28-23/h4-5,7-9,11,13,15,23,28H,6,10,12H2,1-3H3,(H,27,29)

Composition: C (67.51%), H (5.67%), N (6.06%), O (13.84%), S (6.93%)

Molar Mass: 462.56

Atom Count: 59

Heavy Atom Count: 33

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 2
Exact Mass 462.161328499
Formal Charge 0
FSP3 0.31
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey KDIVQULVXCNGMA-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 129.15
Topological Polar Surface Area 76.66
Polarizability 48.42
Ring Count 5
Rotatable Bond Count 5

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C26H26N2O4S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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