methyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)thiophene-3-carboxylate
TL;DR: methyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)thiophene-3-carboxylate (CAS 590357-20-3) is a chemical compound with molecular formula C20H19ClN4O4S2 and molecular weight 478.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
Also Known As: methyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)thiophene-3-carboxylate, methyl 2-(2-{5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-ylthio} acetylamino)thiophene-3-carboxylate, methyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate, methyl 2-{[({5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}thiophene-3-carboxylate
| Molecular Formula | C20H19ClN4O4S2 |
|---|---|
| Molecular Weight | 478.05 g/mol |
| LogP | 4.2754 |
| Topological Polar Surface Area | 95.34 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 10 |
| Exact Mass | 478.05362 |
| Heavy Atoms | 31 |
| Complexity | 1065.5767 |
Chemical Identifiers
| CAS Number | 590357-20-3 |
|---|---|
| SMILES | COC(=O)C1=C(SC=C1)NC(=O)CSC2=NN=C(N2CC=C)COC3=CC=C(C=C3)Cl |
Product Overview
methyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)thiophene-3-carboxylate (CAS 590357-20-3), with molecular formula C20H19ClN4O4S2 and molecular weight 478.05 g/mol. IUPAC: methyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.
Chemical Property Profile of methyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)thiophene-3-carboxylate
Property Insights of methyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)thiophene-3-carboxylate
The XLogP value of 4.2754 indicates that methyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)thiophene-3-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 95.34 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)thiophene-3-carboxylate. Following Lipinski's Rule of Five, methyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)thiophene-3-carboxylate has 1 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 methyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)thiophene-3-carboxylate?
The CAS number of methyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)thiophene-3-carboxylate is 590357-20-3.
What is the molecular formula of methyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)thiophene-3-carboxylate?
The molecular formula of methyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)thiophene-3-carboxylate is C20H19ClN4O4S2.
What is the molecular weight of methyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)thiophene-3-carboxylate?
The molecular weight of methyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)thiophene-3-carboxylate is 478.05 g/mol.
Where can I buy methyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)thiophene-3-carboxylate?
You can request a quote for methyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)thiophene-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)thiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)thiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.