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

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

Formula: C18H20N4O4S

SMILES: CCN1CCC2=C(C1)SC1=C2C(=O)NC(N1)C1=CC=C(OC)C(=C1)[N+]([O-])=O

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

InChI: InChI=1/C18H20N4O4S/c1-3-21-7-6-11-14(9-21)27-18-15(11)17(23)19-16(20-18)10-4-5-13(26-2)12(8-10)22(24)25/h4-5,8,16,20H,3,6-7,9H2,1-2H3,(H,19,23)

Composition: C (55.66%), H (5.19%), N (14.42%), O (16.48%), S (8.25%)

Molar Mass: 388.44

Atom Count: 47

Heavy Atom Count: 27

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	388.120526314
Formal Charge	0
FSP3	0.39
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
InChIKey	IADGZEUTZGZRPG-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	103.04
Topological Polar Surface Area	96.74
Polarizability	38.06
Ring Count	4
Rotatable Bond Count	4

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C18H20N4O4S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00