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

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

Formula: C30H26BrN3O4S

SMILES: COC1=CC(=CC=C1OC(=O)C1=CC=C(Br)C=C1)C1NC2=C(C3=C(CN(CC4=CC=CC=C4)CC3)S2)C(=O)N1

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

InChI: InChI=1/C30H26BrN3O4S/c1-37-24-15-20(9-12-23(24)38-30(36)19-7-10-21(31)11-8-19)27-32-28(35)26-22-13-14-34(16-18-5-3-2-4-6-18)17-25(22)39-29(26)33-27/h2-12,15,27,33H,13-14,16-17H2,1H3,(H,32,35)

Composition: C (59.61%), H (4.34%), Br (13.22%), N (6.95%), O (10.59%), S (5.30%)

Molar Mass: 604.52

Atom Count: 65

Heavy Atom Count: 39

Properties

Properties

Common Names	N/A
Aromatic Ring Count	4
Asymmetric Atom Count	1
Exact Mass	603.082741
Formal Charge	0
FSP3	0.2
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	YYAVHSIBXLHSPJ-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity	156.01
Topological Polar Surface Area	79.9
Polarizability	58.76
Ring Count	6
Rotatable Bond Count	7

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C30H26BrN3O4S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00