12,12-dimethyl-4-(4-methylphenyl)-5-(prop-2-en-1-ylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-3-one

12,12-dimethyl-4-(4-methylphenyl)-5-(prop-2-en-1-ylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-3-one

Formula: C21H22N2O2S2

SMILES: CC1=CC=C(C=C1)N1C(=O)C2=C(SC3=C2CC(C)(C)OC3)N=C1SCC=C

IUPAC: 12,12-dimethyl-4-(4-methylphenyl)-5-(prop-2-en-1-ylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-3-one

InChI: InChI=1S/C21H22N2O2S2/c1-5-10-26-20-22-18-17(15-11-21(3,4)25-12-16(15)27-18)19(24)23(20)14-8-6-13(2)7-9-14/h5-9H,1,10-12H2,2-4H3

Composition: C (63.29%), H (5.56%), N (7.03%), O (8.03%), S (16.09%)

Molar Mass: 398.54

Atom Count: 49

Heavy Atom Count: 27

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	398.112270304
Formal Charge	0
FSP3	0.33
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	WXWKIYZHHPDTMK-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	114.22
Topological Polar Surface Area	41.9
Polarizability	42.66
Ring Count	4
Rotatable Bond Count	4

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C21H22N2O2S2		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00