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 2-chlorobenzoate

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 2-chlorobenzoate

Formula: C30H26ClN3O4S

SMILES: COC1=CC(=CC=C1OC(=O)C1=CC=CC=C1Cl)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 2-chlorobenzoate

InChI: InChI=1/C30H26ClN3O4S/c1-37-24-15-19(11-12-23(24)38-30(36)20-9-5-6-10-22(20)31)27-32-28(35)26-21-13-14-34(16-18-7-3-2-4-8-18)17-25(21)39-29(26)33-27/h2-12,15,27,33H,13-14,16-17H2,1H3,(H,32,35)

Composition: C (64.34%), H (4.68%), Cl (6.33%), N (7.50%), O (11.43%), S (5.72%)

Molar Mass: 560.07

Atom Count: 65

Heavy Atom Count: 39

Properties

Properties

Common Names	N/A
Aromatic Ring Count	4
Asymmetric Atom Count	1
Exact Mass	559.1332552
Formal Charge	0
FSP3	0.2
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	APQBNYBVYZOZNO-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity	153.19
Topological Polar Surface Area	79.9
Polarizability	57.91
Ring Count	6
Rotatable Bond Count	7

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C30H26ClN3O4S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00