methyl 4-(5-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-5-yl}furan-2-yl)benzoate

methyl 4-(5-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-5-yl}furan-2-yl)benzoate

Formula: C22H18N2O4S

SMILES: COC(=O)C1=CC=C(C=C1)C1=CC=C(O1)C1=NC2=C(C3=C(CCCC3)S2)C(=O)N1

IUPAC: methyl 4-(5-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-5-yl}furan-2-yl)benzoate

InChI: InChI=1S/C22H18N2O4S/c1-27-22(26)13-8-6-12(7-9-13)15-10-11-16(28-15)19-23-20(25)18-14-4-2-3-5-17(14)29-21(18)24-19/h6-11H,2-5H2,1H3,(H,23,24,25)

Composition: C (65.01%), H (4.46%), N (6.89%), O (15.74%), S (7.89%)

Molar Mass: 406.46

Atom Count: 47

Heavy Atom Count: 29

Properties

Properties

Common Names	N/A
Aromatic Ring Count	4
Asymmetric Atom Count	0
Exact Mass	406.098728242
Formal Charge	0
FSP3	0.23
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	WCDVSSFOMVGXQI-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	111.18
Topological Polar Surface Area	80.9
Polarizability	41.97
Ring Count	5
Rotatable Bond Count	4

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C22H18N2O4S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00