C694-0041
TL;DR: C694-0041 (CAS 866344-41-4) is a chemical compound with molecular formula C26H21ClFN3O5S and molecular weight 541.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]-4-(4-fluorophenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
Also Known As: C694-0041, F1602-0421, ethyl 1-(2-(4-chlorophenyl)-2-oxoethyl)-3-(4-fluorophenyl)-2,4-dioxo-1,2,3,4,5,6-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(8H)-carboxylate, ethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]-4-(4-fluorophenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7)-diene-11-carboxylate, ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3,4,5,6,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(2H)-carboxylate
| Molecular Formula | C26H21ClFN3O5S |
|---|---|
| Molecular Weight | 541.09 g/mol |
| LogP | 4.4039 |
| Topological Polar Surface Area | 90.61 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 541.08746 |
| Heavy Atoms | 37 |
| Complexity | 1640.7277 |
Chemical Identifiers
| CAS Number | 866344-41-4 |
|---|---|
| SMILES | CCOC(=O)N1CCC2=C(C1)SC3=C2C(=O)N(C(=O)N3CC(=O)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)F |
Product Overview
C694-0041 (CAS 866344-41-4), with molecular formula C26H21ClFN3O5S and molecular weight 541.09 g/mol. IUPAC: ethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]-4-(4-fluorophenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.
Chemical Property Profile of C694-0041
Property Insights of C694-0041
The XLogP value of 4.4039 indicates that C694-0041 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 90.61 Ų falls within the moderate polarity range, balancing permeability and solubility for C694-0041. Following Lipinski's Rule of Five, C694-0041 has 0 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 C694-0041?
The CAS number of C694-0041 is 866344-41-4.
What is the molecular formula of C694-0041?
The molecular formula of C694-0041 is C26H21ClFN3O5S.
What is the molecular weight of C694-0041?
The molecular weight of C694-0041 is 541.09 g/mol.
Where can I buy C694-0041?
You can request a quote for C694-0041 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C694-0041?
Yes, KEHONG BIO provides custom synthesis services for C694-0041 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.