5-{[2-(4-methoxy-2,5-dimethylphenyl)-2-oxoethyl]sulfanyl}-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-3-one

5-{[2-(4-methoxy-2,5-dimethylphenyl)-2-oxoethyl]sulfanyl}-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-3-one

Formula: C21H22N2O3S2

SMILES: COC1=CC(C)=C(C=C1C)C(=O)CSC1=NC(=O)C2=C(N1)SC1=C2CCCC1

IUPAC: 5-{[2-(4-methoxy-2,5-dimethylphenyl)-2-oxoethyl]sulfanyl}-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-3-one

InChI: InChI=1S/C21H22N2O3S2/c1-11-9-16(26-3)12(2)8-14(11)15(24)10-27-21-22-19(25)18-13-6-4-5-7-17(13)28-20(18)23-21/h8-9H,4-7,10H2,1-3H3,(H,22,23,25)

Composition: C (60.85%), H (5.35%), N (6.76%), O (11.58%), S (15.47%)

Molar Mass: 414.54

Atom Count: 50

Heavy Atom Count: 28

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	414.107184924
Formal Charge	0
FSP3	0.38
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	FBSMLKWIOKFNNK-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	115.16
Topological Polar Surface Area	67.76
Polarizability	42.82
Ring Count	4
Rotatable Bond Count	5

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C21H22N2O3S2		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00