2-bromo-4-{11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-5-yl}-6-methoxyphenyl 4-methylbenzoate

2-bromo-4-{11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-5-yl}-6-methoxyphenyl 4-methylbenzoate

Formula: C26H26BrN3O4S

SMILES: CCN1CCC2=C(C1)SC1=C2C(=O)NC(N1)C1=CC(Br)=C(OC(=O)C2=CC=C(C)C=C2)C(OC)=C1

IUPAC: 2-bromo-4-{11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-5-yl}-6-methoxyphenyl 4-methylbenzoate

InChI: InChI=1/C26H26BrN3O4S/c1-4-30-10-9-17-20(13-30)35-25-21(17)24(31)28-23(29-25)16-11-18(27)22(19(12-16)33-3)34-26(32)15-7-5-14(2)6-8-15/h5-8,11-12,23,29H,4,9-10,13H2,1-3H3,(H,28,31)

Composition: C (56.12%), H (4.71%), Br (14.36%), N (7.55%), O (11.50%), S (5.76%)

Molar Mass: 556.48

Atom Count: 61

Heavy Atom Count: 35

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	1
Exact Mass	555.082741
Formal Charge	0
FSP3	0.31
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	WWGVJAPQMASXGF-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity	141.19
Topological Polar Surface Area	79.9
Polarizability	52.84
Ring Count	5
Rotatable Bond Count	6

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C26H26BrN3O4S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00