C22H22ClN3O4S2
TL;DR: C22H22ClN3O4S2 (CAS 754228-10-9) is a chemical compound with molecular formula C22H22ClN3O4S2 and molecular weight 491.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate
Also Known As: ethyl 2-(2-((3-(4-chlorophenyl)-4-oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)acetamido)acetate, ethyl 2-(2-{[4-(4-chlorophenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl]sulfanyl}acetamido)acetate, ethyl 2-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate, ethyl 2-{2-[3-(4-chlorophenyl)-4-oxo-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3 -d]pyrimidin-2-ylthio]acetylamino}acetate, ethyl N-({[3-(4-chlorophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetyl)glycinate
| Molecular Formula | C22H22ClN3O4S2 |
|---|---|
| Molecular Weight | 491.07 g/mol |
| LogP | 3.7508 |
| Topological Polar Surface Area | 90.29 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 491.07404 |
| Heavy Atoms | 32 |
| Complexity | 1220.6244 |
Chemical Identifiers
| CAS Number | 754228-10-9 |
|---|---|
| SMILES | CCOC(=O)CNC(=O)CSC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1C4=CC=C(C=C4)Cl |
Product Overview
C22H22ClN3O4S2 (CAS 754228-10-9), with molecular formula C22H22ClN3O4S2 and molecular weight 491.07 g/mol. IUPAC: ethyl 2-[[2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate.
Chemical Property Profile of C22H22ClN3O4S2
Property Insights of C22H22ClN3O4S2
The XLogP value of 3.7508 indicates that C22H22ClN3O4S2 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 90.29 Ų falls within the moderate polarity range, balancing permeability and solubility for C22H22ClN3O4S2. Following Lipinski's Rule of Five, C22H22ClN3O4S2 has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of C22H22ClN3O4S2?
The CAS number of C22H22ClN3O4S2 is 754228-10-9.
What is the molecular formula of C22H22ClN3O4S2?
The molecular formula of C22H22ClN3O4S2 is C22H22ClN3O4S2.
What is the molecular weight of C22H22ClN3O4S2?
The molecular weight of C22H22ClN3O4S2 is 491.07 g/mol.
Where can I buy C22H22ClN3O4S2?
You can request a quote for C22H22ClN3O4S2 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C22H22ClN3O4S2?
Yes, KEHONG BIO provides custom synthesis services for C22H22ClN3O4S2 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.