BAS 00388441
TL;DR: BAS 00388441 (CAS 331416-92-3) is a chemical compound with molecular formula C21H18F3NO6S3 and molecular weight 533.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
Also Known As: BAS 00388441, dimethyl 2-(6-methoxy-2,2-dimethyl-3-thioxo-1-(2,2,2-trifluoroacetyl)-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylate, dimethyl 2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate, 4,5-DIMETHYL 2-[6-METHOXY-2,2-DIMETHYL-3-SULFANYLIDENE-1-(2,2,2-TRIFLUOROACETYL)-1,2,3,4-TETRAHYDROQUINOLIN-4-YLIDENE]-2H-1,3-DITHIOLE-4,5-DICARBOXYLATE, dimethyl 2-(6-methoxy-2,2-dimethyl-3-thioxo-1-(trifluoroacetyl)-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylate
| Molecular Formula | C21H18F3NO6S3 |
|---|---|
| Molecular Weight | 533.02 g/mol |
| LogP | 4.4588 |
| Topological Polar Surface Area | 82.14 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 3 |
| Exact Mass | 533.02484 |
| Heavy Atoms | 34 |
| Complexity | 1142.7753 |
Chemical Identifiers
| CAS Number | 331416-92-3 |
|---|---|
| SMILES | CC1(C(=S)C(=C2SC(=C(S2)C(=O)OC)C(=O)OC)C3=C(N1C(=O)C(F)(F)F)C=CC(=C3)OC)C |
Product Overview
BAS 00388441 (CAS 331416-92-3), with molecular formula C21H18F3NO6S3 and molecular weight 533.02 g/mol. IUPAC: dimethyl 2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
Chemical Property Profile of BAS 00388441
Property Insights of BAS 00388441
The XLogP value of 4.4588 indicates that BAS 00388441 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 82.14 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 00388441. Following Lipinski's Rule of Five, BAS 00388441 has 0 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of BAS 00388441?
The CAS number of BAS 00388441 is 331416-92-3.
What is the molecular formula of BAS 00388441?
The molecular formula of BAS 00388441 is C21H18F3NO6S3.
What is the molecular weight of BAS 00388441?
The molecular weight of BAS 00388441 is 533.02 g/mol.
Where can I buy BAS 00388441?
You can request a quote for BAS 00388441 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00388441?
Yes, KEHONG BIO provides custom synthesis services for BAS 00388441 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.