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

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

Formula: C19H20N4O6S

SMILES: CCOC(=O)N1CCC2=C(C1)SC1=C2C(=O)NC(N1)C1=CC=C(OC)C(=C1)[N+]([O-])=O

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

InChI: InChI=1/C19H20N4O6S/c1-3-29-19(25)22-7-6-11-14(9-22)30-18-15(11)17(24)20-16(21-18)10-4-5-13(28-2)12(8-10)23(26)27/h4-5,8,16,21H,3,6-7,9H2,1-2H3,(H,20,24)

Composition: C (52.77%), H (4.66%), N (12.96%), O (22.20%), S (7.41%)

Molar Mass: 432.45

Atom Count: 50

Heavy Atom Count: 30

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	432.110355554
Formal Charge	0
FSP3	0.37
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
InChIKey	KHKNIJAPCFEGBA-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	108.94
Topological Polar Surface Area	123.04
Polarizability	40.47
Ring Count	4
Rotatable Bond Count	5

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C19H20N4O6S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00