4-{11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-5-yl}-2-ethoxyphenyl benzoate

4-{11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-5-yl}-2-ethoxyphenyl benzoate

Formula: C31H29N3O4S

SMILES: CCOC1=CC(=CC=C1OC(=O)C1=CC=CC=C1)C1NC2=C(C3=C(CN(CC4=CC=CC=C4)CC3)S2)C(=O)N1

IUPAC: 4-{11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-5-yl}-2-ethoxyphenyl benzoate

InChI: InChI=1/C31H29N3O4S/c1-2-37-25-17-22(13-14-24(25)38-31(36)21-11-7-4-8-12-21)28-32-29(35)27-23-15-16-34(18-20-9-5-3-6-10-20)19-26(23)39-30(27)33-28/h3-14,17,28,33H,2,15-16,18-19H2,1H3,(H,32,35)

Composition: C (69.00%), H (5.42%), N (7.79%), O (11.86%), S (5.94%)

Molar Mass: 539.65

Atom Count: 68

Heavy Atom Count: 39

Properties

Properties

Common Names	N/A
Aromatic Ring Count	4
Asymmetric Atom Count	1
Exact Mass	539.1878776
Formal Charge	0
FSP3	0.23
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	IKMDKFVFLMZKHT-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity	153.14
Topological Polar Surface Area	79.9
Polarizability	57.84
Ring Count	6
Rotatable Bond Count	8

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C31H29N3O4S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00