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

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

Formula: C22H27BrN2O2S

SMILES: CCC(C)(C)C1CCC2=C(C1)SC1=C2C(=O)NC(N1)C1=CC(Br)=CC=C1OC

IUPAC: 5-(5-bromo-2-methoxyphenyl)-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/C22H27BrN2O2S/c1-5-22(2,3)12-6-8-14-17(10-12)28-21-18(14)20(26)24-19(25-21)15-11-13(23)7-9-16(15)27-4/h7,9,11-12,19,25H,5-6,8,10H2,1-4H3,(H,24,26)

Composition: C (57.02%), H (5.87%), Br (17.24%), N (6.04%), O (6.90%), S (6.92%)

Molar Mass: 463.43

Atom Count: 55

Heavy Atom Count: 28

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	2
Exact Mass	462.097662
Formal Charge	0
FSP3	0.5
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	XHMJRIHKSXBGHV-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity	118.15
Topological Polar Surface Area	50.36
Polarizability	44.63
Ring Count	4
Rotatable Bond Count	4

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C22H27BrN2O2S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00