![methyl 2-({[(2-pyridylmethyl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate structure](/static/products/5886/588696-12-2.webp)
methyl 2-({[(2-pyridylmethyl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate
TL;DR: methyl 2-({[(2-pyridylmethyl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate (CAS 588696-12-2) is a chemical compound with molecular formula C17H19N3O2S2 and molecular weight 361.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-(pyridin-2-ylmethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: methyl 2-({[(2-pyridylmethyl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate, methyl 2-(3-(pyridin-2-ylmethyl)thioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, methyl 2-(pyridin-2-ylmethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, Methyl 2-(pyridin-2-ylmethylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate, methyl 2-{[(pyridin-2-ylmethyl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
| Molecular Formula | C17H19N3O2S2 |
|---|---|
| Molecular Weight | 361.09 g/mol |
| LogP | 3.2951 |
| Topological Polar Surface Area | 63.25 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 361.09186 |
| Heavy Atoms | 24 |
| Complexity | 743.79395 |
Chemical Identifiers
| CAS Number | 588696-12-2 |
|---|---|
| SMILES | COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NCC3=CC=CC=N3 |
Product Overview
methyl 2-({[(2-pyridylmethyl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate (CAS 588696-12-2), with molecular formula C17H19N3O2S2 and molecular weight 361.09 g/mol. IUPAC: methyl 2-(pyridin-2-ylmethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of methyl 2-({[(2-pyridylmethyl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate
Property Insights of methyl 2-({[(2-pyridylmethyl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate
The XLogP value of 3.2951 indicates that methyl 2-({[(2-pyridylmethyl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.25 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-({[(2-pyridylmethyl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate. Following Lipinski's Rule of Five, methyl 2-({[(2-pyridylmethyl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate has 2 hydrogen bond donor(s) and 5 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-pyridylmethyl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate?
The CAS number of methyl 2-({[(2-pyridylmethyl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate is 588696-12-2.
What is the molecular formula of methyl 2-({[(2-pyridylmethyl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate?
The molecular formula of methyl 2-({[(2-pyridylmethyl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate is C17H19N3O2S2.
What is the molecular weight of methyl 2-({[(2-pyridylmethyl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate?
The molecular weight of methyl 2-({[(2-pyridylmethyl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate is 361.09 g/mol.
Where can I buy methyl 2-({[(2-pyridylmethyl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate?
You can request a quote for methyl 2-({[(2-pyridylmethyl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo [b]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-pyridylmethyl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-({[(2-pyridylmethyl)amino]thioxomethyl}amino)-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.