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

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

Formula: C21H25N3O5S

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

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

InChI: InChI=1/C21H25N3O5S/c1-4-28-15-10-12(6-7-14(15)27-3)18-22-19(25)17-13-8-9-24(21(26)29-5-2)11-16(13)30-20(17)23-18/h6-7,10,18,23H,4-5,8-9,11H2,1-3H3,(H,22,25)

Composition: C (58.45%), H (5.84%), N (9.74%), O (18.54%), S (7.43%)

Molar Mass: 431.51

Atom Count: 55

Heavy Atom Count: 30

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	431.151492091
Formal Charge	0
FSP3	0.43
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	FFTXWRHMVNQRPC-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	113.83
Topological Polar Surface Area	89.13
Polarizability	42.85
Ring Count	4
Rotatable Bond Count	6

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C21H25N3O5S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00