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

Formula: C18H17BrN4O5S

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

IUPAC: ethyl 5-(4-bromo-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/C18H17BrN4O5S/c1-2-28-18(25)22-6-5-10-13(8-22)29-17-14(10)16(24)20-15(21-17)9-3-4-11(19)12(7-9)23(26)27/h3-4,7,15,21H,2,5-6,8H2,1H3,(H,20,24)

Composition: C (44.92%), H (3.56%), Br (16.60%), N (11.64%), O (16.62%), S (6.66%)

Molar Mass: 481.32

Atom Count: 46

Heavy Atom Count: 29

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	480.010304
Formal Charge	0
FSP3	0.33
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	DBPDBAGSCJIXQF-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	110.1
Topological Polar Surface Area	113.81
Polarizability	40.88
Ring Count	4
Rotatable Bond Count	4

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C18H17BrN4O5S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00