4-(2-methoxy-4-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-5-yl}phenoxy)butanoic acid

4-(2-methoxy-4-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-5-yl}phenoxy)butanoic acid

Formula: C21H22N2O5S

SMILES: COC1=CC(=CC=C1OCCCC(O)=O)C1=NC(=O)C2=C(N1)SC1=C2CCCC1

IUPAC: 4-(2-methoxy-4-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),4-trien-5-yl}phenoxy)butanoic acid

InChI: InChI=1S/C21H22N2O5S/c1-27-15-11-12(8-9-14(15)28-10-4-7-17(24)25)19-22-20(26)18-13-5-2-3-6-16(13)29-21(18)23-19/h8-9,11H,2-7,10H2,1H3,(H,24,25)(H,22,23,26)

Composition: C (60.86%), H (5.35%), N (6.76%), O (19.30%), S (7.74%)

Molar Mass: 414.48

Atom Count: 51

Heavy Atom Count: 29

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	414.12494299
Formal Charge	0
FSP3	0.38
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	2
InChIKey	BUWMQDLRMACFBR-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	109.78
Topological Polar Surface Area	97.22
Polarizability	41.07
Ring Count	4
Rotatable Bond Count	7

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C21H22N2O5S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00