2-[(2-iodo-6-methoxy-4-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-5-yl}phenoxy)methyl]benzonitrile

2-[(2-iodo-6-methoxy-4-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-5-yl}phenoxy)methyl]benzonitrile

Formula: C25H20IN3O3S

SMILES: COC1=CC(=CC(I)=C1OCC1=CC=CC=C1C#N)C1=NC(=O)C2=C(N1)SC1=C2CCCC1

IUPAC: 2-[(2-iodo-6-methoxy-4-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-5-yl}phenoxy)methyl]benzonitrile

InChI: InChI=1S/C25H20IN3O3S/c1-31-19-11-16(10-18(26)22(19)32-13-15-7-3-2-6-14(15)12-27)23-28-24(30)21-17-8-4-5-9-20(17)33-25(21)29-23/h2-3,6-7,10-11H,4-5,8-9,13H2,1H3,(H,28,29,30)

Composition: C (52.73%), H (3.54%), I (22.29%), N (7.38%), O (8.43%), S (5.63%)

Molar Mass: 569.42

Atom Count: 53

Heavy Atom Count: 33

Properties

Properties

Common Names	N/A
Aromatic Ring Count	4
Asymmetric Atom Count	0
Exact Mass	569.02701
Formal Charge	0
FSP3	0.24
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
InChIKey	HXBYISITXQSEHP-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	137.94
Topological Polar Surface Area	83.71
Polarizability	51.51
Ring Count	5
Rotatable Bond Count	5

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C25H20IN3O3S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00