ethyl 5-[4-(diethylamino)-2-hydroxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-diene-11-carboxylate

ethyl 5-[4-(diethylamino)-2-hydroxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-diene-11-carboxylate

Formula: C22H28N4O4S

SMILES: CCOC(=O)N1CCC2=C(C1)SC1=C2C(=O)NC(N1)C1=CC=C(C=C1O)N(CC)CC

IUPAC: ethyl 5-[4-(diethylamino)-2-hydroxyphenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-diene-11-carboxylate

InChI: InChI=1/C22H28N4O4S/c1-4-25(5-2)13-7-8-14(16(27)11-13)19-23-20(28)18-15-9-10-26(22(29)30-6-3)12-17(15)31-21(18)24-19/h7-8,11,19,24,27H,4-6,9-10,12H2,1-3H3,(H,23,28)

Composition: C (59.44%), H (6.35%), N (12.60%), O (14.40%), S (7.21%)

Molar Mass: 444.55

Atom Count: 59

Heavy Atom Count: 31

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	444.183126572
Formal Charge	0
FSP3	0.45
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
InChIKey	UNXTYMGJBLNXLI-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	122.06
Topological Polar Surface Area	94.14
Polarizability	45.06
Ring Count	4
Rotatable Bond Count	6

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C22H28N4O4S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00