ChemDiv1_021201
TL;DR: ChemDiv1_021201 (CAS 336175-21-4) is a chemical compound with molecular formula C22H23NO5S3 and molecular weight 477.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-[2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
Also Known As: ChemDiv1_021201, BAS 01094959, dimethyl 2-[2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate, 2-(1-Isobutyryl-2,2-dimethyl-3-thioxo-2,3-dihydro-1H-quinolin-4-ylidene)-[1,3]dithiole-4,5-dicarboxylic acid dimethyl ester, 2-(1-isobutyryl-2,2-dimethyl-3-thioxo-4-quinolylidene)-1,3-dithiole-4,5-dicarboxylic acid dimethyl ester
| Molecular Formula | C22H23NO5S3 |
|---|---|
| Molecular Weight | 477.07 g/mol |
| LogP | 4.5439 |
| Topological Polar Surface Area | 72.91 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 3 |
| Exact Mass | 477.07382 |
| Heavy Atoms | 31 |
| Complexity | 1024.9811 |
Chemical Identifiers
| CAS Number | 336175-21-4 |
|---|---|
| SMILES | CC(C)C(=O)N1C2=CC=CC=C2C(=C3SC(=C(S3)C(=O)OC)C(=O)OC)C(=S)C1(C)C |
Product Overview
ChemDiv1_021201 (CAS 336175-21-4), with molecular formula C22H23NO5S3 and molecular weight 477.07 g/mol. IUPAC: dimethyl 2-[2,2-dimethyl-1-(2-methylpropanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
Chemical Property Profile of ChemDiv1_021201
Property Insights of ChemDiv1_021201
The XLogP value of 4.5439 indicates that ChemDiv1_021201 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.91 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_021201. Following Lipinski's Rule of Five, ChemDiv1_021201 has 0 hydrogen bond donor(s) and 8 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_021201?
The CAS number of ChemDiv1_021201 is 336175-21-4.
What is the molecular formula of ChemDiv1_021201?
The molecular formula of ChemDiv1_021201 is C22H23NO5S3.
What is the molecular weight of ChemDiv1_021201?
The molecular weight of ChemDiv1_021201 is 477.07 g/mol.
Where can I buy ChemDiv1_021201?
You can request a quote for ChemDiv1_021201 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_021201?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_021201 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.