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

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

Formula: C22H27N3O5S

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

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

InChI: InChI=1/C22H27N3O5S/c1-4-28-15-8-7-13(11-16(15)29-5-2)19-23-20(26)18-14-9-10-25(22(27)30-6-3)12-17(14)31-21(18)24-19/h7-8,11,19,24H,4-6,9-10,12H2,1-3H3,(H,23,26)

Composition: C (59.31%), H (6.11%), N (9.43%), O (17.95%), S (7.20%)

Molar Mass: 445.53

Atom Count: 58

Heavy Atom Count: 31

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	445.167142155
Formal Charge	0
FSP3	0.45
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	RBKAINODUHQGDB-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	118.58
Topological Polar Surface Area	89.13
Polarizability	44.68
Ring Count	4
Rotatable Bond Count	7

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C22H27N3O5S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00