ethyl 5-[4-(2,4-dichlorobenzoyloxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-diene-11-carboxylate

ethyl 5-[4-(2,4-dichlorobenzoyloxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-diene-11-carboxylate

Formula: C25H21Cl2N3O5S

SMILES: CCOC(=O)N1CCC2=C(C1)SC1=C2C(=O)NC(N1)C1=CC=C(OC(=O)C2=CC=C(Cl)C=C2Cl)C=C1

IUPAC: ethyl 5-[4-(2,4-dichlorobenzoyloxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-diene-11-carboxylate

InChI: InChI=1/C25H21Cl2N3O5S/c1-2-34-25(33)30-10-9-17-19(12-30)36-23-20(17)22(31)28-21(29-23)13-3-6-15(7-4-13)35-24(32)16-8-5-14(26)11-18(16)27/h3-8,11,21,29H,2,9-10,12H2,1H3,(H,28,31)

Composition: C (54.95%), H (3.87%), Cl (12.98%), N (7.69%), O (14.64%), S (5.87%)

Molar Mass: 546.42

Atom Count: 57

Heavy Atom Count: 36

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	1
Exact Mass	545.0578974
Formal Charge	0
FSP3	0.24
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
InChIKey	GOQCEVKMQUWZRQ-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity	137.57
Topological Polar Surface Area	96.97
Polarizability	51.96
Ring Count	5
Rotatable Bond Count	6

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C25H21Cl2N3O5S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00