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

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

Formula: C19H21N3O3S2

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

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

InChI: InChI=1/C19H21N3O3S2/c1-3-25-19(24)22-9-8-13-14(10-22)27-18-15(13)17(23)20-16(21-18)11-4-6-12(26-2)7-5-11/h4-7,16,21H,3,8-10H2,1-2H3,(H,20,23)

Composition: C (56.56%), H (5.25%), N (10.41%), O (11.89%), S (15.89%)

Molar Mass: 403.52

Atom Count: 48

Heavy Atom Count: 27

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	403.102433896
Formal Charge	0
FSP3	0.37
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	MBOOYHKAPULCBF-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	108.91
Topological Polar Surface Area	70.67
Polarizability	40.81
Ring Count	4
Rotatable Bond Count	4

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C19H21N3O3S2		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00