![methyl 2-({[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate structure](/static/products/5887/588712-37-2.webp)
methyl 2-({[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
TL;DR: methyl 2-({[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 588712-37-2) is a chemical compound with molecular formula C16H20N4O3S2 and molecular weight 380.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: methyl 2-({[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, methyl 2-(2-((4,5-dimethyl-4H-1,2,4-triazol-3-yl)thio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, methyl 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, methyl 2-[2-(4,5-dimethyl-1,2,4-triazol-3-ylthio)acetylamino]-4,5,6,7-tetrahyd robenzo[b]thiophene-3-carboxylate
| Molecular Formula | C16H20N4O3S2 |
|---|---|
| Molecular Weight | 380.10 g/mol |
| LogP | 2.58122 |
| Topological Polar Surface Area | 86.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 380.0977 |
| Heavy Atoms | 25 |
| Complexity | 812.6521 |
Chemical Identifiers
| CAS Number | 588712-37-2 |
|---|---|
| SMILES | CC1=NN=C(N1C)SCC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC |
Product Overview
methyl 2-({[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 588712-37-2), with molecular formula C16H20N4O3S2 and molecular weight 380.10 g/mol. IUPAC: methyl 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of methyl 2-({[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Property Insights of methyl 2-({[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
The XLogP value of 2.58122 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 2-({[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate. The TPSA of 86.11 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-({[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate. Following Lipinski's Rule of Five, methyl 2-({[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 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 methyl 2-({[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The CAS number of methyl 2-({[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 588712-37-2.
What is the molecular formula of methyl 2-({[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular formula of methyl 2-({[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C16H20N4O3S2.
What is the molecular weight of methyl 2-({[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular weight of methyl 2-({[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 380.10 g/mol.
Where can I buy methyl 2-({[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
You can request a quote for methyl 2-({[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-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 methyl 2-({[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-({[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.