11-ethyl-5-(6-nitro-2H-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

11-ethyl-5-(6-nitro-2H-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

Formula: C19H19N3O5S

SMILES: CCC1CCC2=C(C1)SC1=C2C(=O)NC(N1)C1=CC2=C(OCO2)C=C1[N+]([O-])=O

IUPAC: 11-ethyl-5-(6-nitro-2H-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

InChI: InChI=1/C19H19N3O5S/c1-2-9-3-4-10-15(5-9)28-19-16(10)18(23)20-17(21-19)11-6-13-14(27-8-26-13)7-12(11)22(24)25/h6-7,9,17,21H,2-5,8H2,1H3,(H,20,23)

Composition: C (56.85%), H (4.77%), N (10.47%), O (19.93%), S (7.99%)

Molar Mass: 401.44

Atom Count: 47

Heavy Atom Count: 28

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	2
Exact Mass	401.104541898
Formal Charge	0
FSP3	0.42
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
InChIKey	XVOCMLCDRHCDMS-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	102.53
Topological Polar Surface Area	102.73
Polarizability	38.29
Ring Count	5
Rotatable Bond Count	3

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C19H19N3O5S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00