Methyl 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate
TL;DR: Methyl 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate (CAS 1025634-76-7) is a chemical compound with molecular formula C13H7N5O4S and molecular weight 329.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate
Also Known As: methyl 3-((dinitrilomethyl)diazenyl)-5-nitrobenzo[b]thiophene-2-carboxylate, methyl 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate, methyl 3-[(E)-2-(dicyanomethyl)diazen-1-yl]-5-nitro-1-benzothiophene-2-carboxylate, methyl 3-(dicyanomethylazo)-5-nitro-benzothiophene-2-carboxylate, Methyl 3-((dicyanomethyl)diazenyl)-5-nitrobenzo[b]thiophene-2-carboxylate
| Molecular Formula | C13H7N5O4S |
|---|---|
| Molecular Weight | 329.02 g/mol |
| LogP | 3.09556 |
| Topological Polar Surface Area | 141.74 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Exact Mass | 329.02188 |
| Heavy Atoms | 23 |
| Complexity | 891.45123 |
Chemical Identifiers
| CAS Number | 1025634-76-7 |
|---|---|
| SMILES | COC(=O)C1=C(C2=C(S1)C=CC(=C2)[N+](=O)[O-])N=NC(C#N)C#N |
Product Overview
Methyl 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate (CAS 1025634-76-7), with molecular formula C13H7N5O4S and molecular weight 329.02 g/mol. IUPAC: methyl 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate.
Chemical Property Profile of Methyl 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate
Property Insights of Methyl 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate
The XLogP value of 3.09556 indicates that Methyl 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 141.74 Ų indicates high polarity, suggesting Methyl 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Methyl 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate has 0 hydrogen bond donor(s) and 9 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 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate?
The CAS number of Methyl 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate is 1025634-76-7.
What is the molecular formula of Methyl 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate?
The molecular formula of Methyl 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate is C13H7N5O4S.
What is the molecular weight of Methyl 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate?
The molecular weight of Methyl 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate is 329.02 g/mol.
Where can I buy Methyl 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate?
You can request a quote for Methyl 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-(dicyanomethyldiazenyl)-5-nitro-1-benzothiophene-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.