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10-(3-bromo-5-ethoxy-4-hydroxyphenyl)-14-(thiophen-2-yl)-2,9-diazatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7-tetraen-12-one

10-(3-bromo-5-ethoxy-4-hydroxyphenyl)-14-(thiophen-2-yl)-2,9-diazatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7-tetraen-12-one

Formula: C25H23BrN2O3S

SMILES: CCOC1=CC(=CC(Br)=C1O)C1NC2=CC=CC=C2NC2=C1C(=O)CC(C2)C1=CC=CS1

IUPAC: 10-(3-bromo-5-ethoxy-4-hydroxyphenyl)-14-(thiophen-2-yl)-2,9-diazatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7-tetraen-12-one

InChI: InChI=1/C25H23BrN2O3S/c1-2-31-21-13-15(10-16(26)25(21)30)24-23-19(27-17-6-3-4-7-18(17)28-24)11-14(12-20(23)29)22-8-5-9-32-22/h3-10,13-14,24,27-28,30H,2,11-12H2,1H3

Composition: C (58.71%), H (4.53%), Br (15.62%), N (5.48%), O (9.38%), S (6.27%)

Molar Mass: 511.43

Atom Count: 55

Heavy Atom Count: 32

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 2
Exact Mass 510.061277
Formal Charge 0
FSP3 0.24
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 3
InChIKey IQQYFMUEUBWVGS-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 134.15
Topological Polar Surface Area 70.59
Polarizability 49.43
Ring Count 5
Rotatable Bond Count 4

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C25H23BrN2O3S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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