![propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate structure](/static/products/4948/494860-35-4.webp)
propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
TL;DR: propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 494860-35-4) is a chemical compound with molecular formula C26H33ClN4O3S and molecular weight 516.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, propyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)tricyclo[3.3.1.1~3,7~]dec-1-yl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, propyl 2-(3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxamido)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
| Molecular Formula | C26H33ClN4O3S |
|---|---|
| Molecular Weight | 516.20 g/mol |
| LogP | 5.6188 |
| Topological Polar Surface Area | 86.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 516.19617 |
| Heavy Atoms | 35 |
| Complexity | 1159.5142 |
Chemical Identifiers
| CAS Number | 494860-35-4 |
|---|---|
| SMILES | CCCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)C34CC5CC(C3)CC(C5)(C4)N6C=NC(=N6)Cl |
Product Overview
propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 494860-35-4), with molecular formula C26H33ClN4O3S and molecular weight 516.20 g/mol. IUPAC: propyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Property Insights of propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
The XLogP value of 5.6188 indicates that propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 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 propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate. Following Lipinski's Rule of Five, propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The CAS number of propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 494860-35-4.
What is the molecular formula of propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular formula of propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C26H33ClN4O3S.
What is the molecular weight of propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular weight of propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 516.20 g/mol.
Where can I buy propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
You can request a quote for propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for propyl 2-({[3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.