BAS 04040841
TL;DR: BAS 04040841 (CAS 557072-93-2) is a chemical compound with molecular formula C17H16N4O3S2 and molecular weight 388.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
Also Known As: BAS 04040841, methyl 4-[({[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate, methyl 4-(2-((4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate, methyl 4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate, methyl 4-[2-(4-methyl-5-(2-thienyl)-1,2,4-triazol-3-ylthio)acetylamino]benzoat e
| Molecular Formula | C17H16N4O3S2 |
|---|---|
| Molecular Weight | 388.07 g/mol |
| LogP | 3.061 |
| Topological Polar Surface Area | 86.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 388.06638 |
| Heavy Atoms | 26 |
| Complexity | 904.7482 |
Chemical Identifiers
| CAS Number | 557072-93-2 |
|---|---|
| SMILES | CN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)OC)C3=CC=CS3 |
Product Overview
BAS 04040841 (CAS 557072-93-2), with molecular formula C17H16N4O3S2 and molecular weight 388.07 g/mol. IUPAC: methyl 4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of BAS 04040841
Property Insights of BAS 04040841
The XLogP value of 3.061 indicates that BAS 04040841 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 86.11 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 04040841. Following Lipinski's Rule of Five, BAS 04040841 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 BAS 04040841?
The CAS number of BAS 04040841 is 557072-93-2.
What is the molecular formula of BAS 04040841?
The molecular formula of BAS 04040841 is C17H16N4O3S2.
What is the molecular weight of BAS 04040841?
The molecular weight of BAS 04040841 is 388.07 g/mol.
Where can I buy BAS 04040841?
You can request a quote for BAS 04040841 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 04040841?
Yes, KEHONG BIO provides custom synthesis services for BAS 04040841 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.