![[4-(11-Methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate structure](/static/products/3534/353463-87-3.webp)
[4-(11-Methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate
TL;DR: [4-(11-Methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate (CAS 353463-87-3) is a chemical compound with molecular formula C27H29N3O3S and molecular weight 475.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate
Also Known As: [4-(11-Methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate, 4-(7-METHYL-4-OXO-1,2,3,4,5,6,7,8-OCTAHYDROPYRIDO[4',3':4,5]THIENO[2,3-D]PYRIMIDIN-2-YL)PHENYL 4-(TERT-BUTYL)BENZOATE, 4-(7-methyl-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 4-tert-butylbenzoate, 4-(4-hydroxy-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 4-tert-butylbenzoate
| Molecular Formula | C27H29N3O3S |
|---|---|
| Molecular Weight | 475.19 g/mol |
| LogP | 5.1068 |
| Topological Polar Surface Area | 70.67 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 475.19296 |
| Heavy Atoms | 34 |
| Complexity | 1239.865 |
Chemical Identifiers
| CAS Number | 353463-87-3 |
|---|---|
| SMILES | CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C3NC4=C(C5=C(S4)CN(CC5)C)C(=O)N3 |
Product Overview
[4-(11-Methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate (CAS 353463-87-3), with molecular formula C27H29N3O3S and molecular weight 475.19 g/mol. IUPAC: [4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate.
Chemical Property Profile of [4-(11-Methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate
Property Insights of [4-(11-Methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate
The XLogP value of 5.1068 indicates that [4-(11-Methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.67 Ų falls within the moderate polarity range, balancing permeability and solubility for [4-(11-Methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate. Following Lipinski's Rule of Five, [4-(11-Methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of [4-(11-Methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate?
The CAS number of [4-(11-Methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate is 353463-87-3.
What is the molecular formula of [4-(11-Methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate?
The molecular formula of [4-(11-Methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate is C27H29N3O3S.
What is the molecular weight of [4-(11-Methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate?
The molecular weight of [4-(11-Methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate is 475.19 g/mol.
Where can I buy [4-(11-Methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate?
You can request a quote for [4-(11-Methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for [4-(11-Methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for [4-(11-Methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-tert-butylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.