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

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

Formula: C28H29N3O6S

SMILES: CCOC(=O)N1CCC2=C(C1)SC1=C2C(=O)NC(N1)C1=CC=C(OC(=O)C2=CC=C(C)C=C2)C(OCC)=C1

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

InChI: InChI=1/C28H29N3O6S/c1-4-35-21-14-18(10-11-20(21)37-27(33)17-8-6-16(3)7-9-17)24-29-25(32)23-19-12-13-31(28(34)36-5-2)15-22(19)38-26(23)30-24/h6-11,14,24,30H,4-5,12-13,15H2,1-3H3,(H,29,32)

Composition: C (62.79%), H (5.46%), N (7.85%), O (17.92%), S (5.99%)

Molar Mass: 535.62

Atom Count: 67

Heavy Atom Count: 38

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	1
Exact Mass	535.17770684
Formal Charge	0
FSP3	0.32
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	ADKLBLZRBCNJRJ-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity	144.21
Topological Polar Surface Area	106.2
Polarizability	54.22
Ring Count	5
Rotatable Bond Count	8

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C28H29N3O6S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00