5-(5-hydroxy-2-nitrophenyl)-11-(2-methylbutan-2-yl)-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

5-(5-hydroxy-2-nitrophenyl)-11-(2-methylbutan-2-yl)-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

Formula: C21H25N3O4S

SMILES: CCC(C)(C)C1CCC2=C(C1)SC1=C2C(=O)NC(N1)C1=CC(O)=CC=C1[N+]([O-])=O

IUPAC: 5-(5-hydroxy-2-nitrophenyl)-11-(2-methylbutan-2-yl)-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

InChI: InChI=1/C21H25N3O4S/c1-4-21(2,3)11-5-7-13-16(9-11)29-20-17(13)19(26)22-18(23-20)14-10-12(25)6-8-15(14)24(27)28/h6,8,10-11,18,23,25H,4-5,7,9H2,1-3H3,(H,22,26)

Composition: C (60.70%), H (6.06%), N (10.11%), O (15.40%), S (7.72%)

Molar Mass: 415.51

Atom Count: 54

Heavy Atom Count: 29

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	2
Exact Mass	415.156577471
Formal Charge	0
FSP3	0.48
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
InChIKey	PAXGCLVHXYMVGB-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity	112.37
Topological Polar Surface Area	104.5
Polarizability	41.87
Ring Count	4
Rotatable Bond Count	4

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C21H25N3O4S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00