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

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

Formula: C22H27BrN2O3S

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

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

InChI: InChI=1/C22H27BrN2O3S/c1-5-28-15-9-11(8-14(23)18(15)26)19-24-20(27)17-13-7-6-12(22(2,3)4)10-16(13)29-21(17)25-19/h8-9,12,19,25-26H,5-7,10H2,1-4H3,(H,24,27)

Composition: C (55.12%), H (5.68%), Br (16.67%), N (5.84%), O (10.01%), S (6.69%)

Molar Mass: 479.43

Atom Count: 56

Heavy Atom Count: 29

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	2
Exact Mass	478.092577
Formal Charge	0
FSP3	0.5
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	3
InChIKey	BMWJIDAHKGSXQH-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity	120.28
Topological Polar Surface Area	70.59
Polarizability	45.3
Ring Count	4
Rotatable Bond Count	4

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C22H27BrN2O3S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00