(5-(Thiophen-2-yl)isoxazol-3-yl)methyl 2-(methylthio)benzoate
TL;DR: (5-(Thiophen-2-yl)isoxazol-3-yl)methyl 2-(methylthio)benzoate (CAS 953008-45-2) is a chemical compound with molecular formula C16H13NO3S2 and molecular weight 331.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-methylsulfanylbenzoate
Also Known As: F2496-1042, (5-(thiophen-2-yl)isoxazol-3-yl)methyl 2-(methylthio)benzoate, (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-methylsulfanylbenzoate, [5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl 2-(methylsulfanyl)benzoate, [5-(2-thienyl)-3-isoxazolyl]methyl o-(methylthio)benzoate
| Molecular Formula | C16H13NO3S2 |
|---|---|
| Molecular Weight | 331.03 g/mol |
| LogP | 4.482 |
| Topological Polar Surface Area | 52.33 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 331.0337 |
| Heavy Atoms | 22 |
| Complexity | 765.3111 |
Chemical Identifiers
| CAS Number | 953008-45-2 |
|---|---|
| SMILES | CSC1=CC=CC=C1C(=O)OCC2=NOC(=C2)C3=CC=CS3 |
Product Overview
(5-(Thiophen-2-yl)isoxazol-3-yl)methyl 2-(methylthio)benzoate (CAS 953008-45-2), with molecular formula C16H13NO3S2 and molecular weight 331.03 g/mol. IUPAC: (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-methylsulfanylbenzoate.
Chemical Property Profile of (5-(Thiophen-2-yl)isoxazol-3-yl)methyl 2-(methylthio)benzoate
Property Insights of (5-(Thiophen-2-yl)isoxazol-3-yl)methyl 2-(methylthio)benzoate
The XLogP value of 4.482 indicates that (5-(Thiophen-2-yl)isoxazol-3-yl)methyl 2-(methylthio)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.33 Ų, (5-(Thiophen-2-yl)isoxazol-3-yl)methyl 2-(methylthio)benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (5-(Thiophen-2-yl)isoxazol-3-yl)methyl 2-(methylthio)benzoate has 0 hydrogen bond donor(s) and 6 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 (5-(Thiophen-2-yl)isoxazol-3-yl)methyl 2-(methylthio)benzoate?
The CAS number of (5-(Thiophen-2-yl)isoxazol-3-yl)methyl 2-(methylthio)benzoate is 953008-45-2.
What is the molecular formula of (5-(Thiophen-2-yl)isoxazol-3-yl)methyl 2-(methylthio)benzoate?
The molecular formula of (5-(Thiophen-2-yl)isoxazol-3-yl)methyl 2-(methylthio)benzoate is C16H13NO3S2.
What is the molecular weight of (5-(Thiophen-2-yl)isoxazol-3-yl)methyl 2-(methylthio)benzoate?
The molecular weight of (5-(Thiophen-2-yl)isoxazol-3-yl)methyl 2-(methylthio)benzoate is 331.03 g/mol.
Where can I buy (5-(Thiophen-2-yl)isoxazol-3-yl)methyl 2-(methylthio)benzoate?
You can request a quote for (5-(Thiophen-2-yl)isoxazol-3-yl)methyl 2-(methylthio)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (5-(Thiophen-2-yl)isoxazol-3-yl)methyl 2-(methylthio)benzoate?
Yes, KEHONG BIO provides custom synthesis services for (5-(Thiophen-2-yl)isoxazol-3-yl)methyl 2-(methylthio)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.