11-benzyl-5-(4-chloro-3-nitrophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

11-benzyl-5-(4-chloro-3-nitrophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

Formula: C22H19ClN4O3S

SMILES: [O-][N+](=O)C1=CC(=CC=C1Cl)C1NC2=C(C3=C(CN(CC4=CC=CC=C4)CC3)S2)C(=O)N1

IUPAC: 11-benzyl-5-(4-chloro-3-nitrophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

InChI: InChI=1/C22H19ClN4O3S/c23-16-7-6-14(10-17(16)27(29)30)20-24-21(28)19-15-8-9-26(11-13-4-2-1-3-5-13)12-18(15)31-22(19)25-20/h1-7,10,20,25H,8-9,11-12H2,(H,24,28)

Composition: C (58.08%), H (4.21%), Cl (7.79%), N (12.32%), O (10.55%), S (7.05%)

Molar Mass: 454.93

Atom Count: 50

Heavy Atom Count: 31

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	1
Exact Mass	454.0866394
Formal Charge	0
FSP3	0.23
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	UBAULEYGOHNNSY-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity	121.25
Topological Polar Surface Area	87.51
Polarizability	45.15
Ring Count	5
Rotatable Bond Count	4

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C22H19ClN4O3S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00