ChemDiv1_008846
TL;DR: ChemDiv1_008846 (CAS 315711-52-5) is a chemical compound with molecular formula C22H21N3O5S2 and molecular weight 471.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-[[2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
Also Known As: ChemDiv1_008846, AF-399/15335390, 1,4-dimethyl 2-[2-({10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-12-yl}sulfanyl)acetamido]benzene-1,4-dicarboxylate, F1174-1941, dimethyl 2-({[(2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl}amino)terephthalate
| Molecular Formula | C22H21N3O5S2 |
|---|---|
| Molecular Weight | 471.09 g/mol |
| LogP | 3.79242 |
| Topological Polar Surface Area | 107.48 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 471.09225 |
| Heavy Atoms | 32 |
| Complexity | 1238.0197 |
Chemical Identifiers
| CAS Number | 315711-52-5 |
|---|---|
| SMILES | CC1=NC2=C(C3=C(S2)CCC3)C(=N1)SCC(=O)NC4=C(C=CC(=C4)C(=O)OC)C(=O)OC |
Product Overview
ChemDiv1_008846 (CAS 315711-52-5), with molecular formula C22H21N3O5S2 and molecular weight 471.09 g/mol. IUPAC: dimethyl 2-[[2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.
Chemical Property Profile of ChemDiv1_008846
Property Insights of ChemDiv1_008846
The XLogP value of 3.79242 indicates that ChemDiv1_008846 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 107.48 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_008846. Following Lipinski's Rule of Five, ChemDiv1_008846 has 1 hydrogen bond donor(s) and 9 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 ChemDiv1_008846?
The CAS number of ChemDiv1_008846 is 315711-52-5.
What is the molecular formula of ChemDiv1_008846?
The molecular formula of ChemDiv1_008846 is C22H21N3O5S2.
What is the molecular weight of ChemDiv1_008846?
The molecular weight of ChemDiv1_008846 is 471.09 g/mol.
Where can I buy ChemDiv1_008846?
You can request a quote for ChemDiv1_008846 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_008846?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_008846 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.