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

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

Formula: C23H29ClN2O3S

SMILES: CCOC1=CC(=CC(Cl)=C1O)C1NC2=C(C3=C(CC(CC3)C(C)(C)CC)S2)C(=O)N1

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

InChI: InChI=1/C23H29ClN2O3S/c1-5-23(3,4)13-7-8-14-17(11-13)30-22-18(14)21(28)25-20(26-22)12-9-15(24)19(27)16(10-12)29-6-2/h9-10,13,20,26-27H,5-8,11H2,1-4H3,(H,25,28)

Composition: C (61.53%), H (6.51%), Cl (7.90%), N (6.24%), O (10.69%), S (7.14%)

Molar Mass: 449.01

Atom Count: 59

Heavy Atom Count: 30

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 2
Exact Mass 448.1587417
Formal Charge 0
FSP3 0.52
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 3
InChIKey PGDJIJHLTGKWCX-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 122.07
Topological Polar Surface Area 70.59
Polarizability 46.23
Ring Count 4
Rotatable Bond Count 5

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C23H29ClN2O3S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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