2-ethoxy-4-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-5-yl}phenyl 3-nitrobenzoate

2-ethoxy-4-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-5-yl}phenyl 3-nitrobenzoate

Formula: C25H21N3O6S

SMILES: CCOC1=CC(=CC=C1OC(=O)C1=CC=CC(=C1)[N+]([O-])=O)C1=NC(=O)C2=C(N1)SC1=C2CCCC1

IUPAC: 2-ethoxy-4-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-5-yl}phenyl 3-nitrobenzoate

InChI: InChI=1S/C25H21N3O6S/c1-2-33-19-13-14(10-11-18(19)34-25(30)15-6-5-7-16(12-15)28(31)32)22-26-23(29)21-17-8-3-4-9-20(17)35-24(21)27-22/h5-7,10-13H,2-4,8-9H2,1H3,(H,26,27,29)

Composition: C (61.09%), H (4.31%), N (8.55%), O (19.53%), S (6.52%)

Molar Mass: 491.52

Atom Count: 56

Heavy Atom Count: 35

Properties

Properties

Common Names	N/A
Aromatic Ring Count	4
Asymmetric Atom Count	0
Exact Mass	491.115106582
Formal Charge	0
FSP3	0.24
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	1
InChIKey	LZEXXFXEKRYAQJ-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	130.65
Topological Polar Surface Area	120.13
Polarizability	48.38
Ring Count	5
Rotatable Bond Count	7

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C25H21N3O6S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00