Ethyl 3-amino-6-nitro-4-(isobutylsulfanyl)-1-benzothiophene-2-carboxylate
TL;DR: Ethyl 3-amino-6-nitro-4-(isobutylsulfanyl)-1-benzothiophene-2-carboxylate (CAS 402499-00-7) is a chemical compound with molecular formula C15H18N2O4S2 and molecular weight 354.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-amino-4-(2-methylpropylsulfanyl)-6-nitro-1-benzothiophene-2-carboxylate
Also Known As: J1.625.154B, ethyl 3-amino-6-nitro-4-(isobutylsulfanyl)-1-benzothiophene-2-carboxylate, ethyl 3-amino-4-(2-methylpropylsulfanyl)-6-nitro-1-benzothiophene-2-carboxylate, ethyl 3-amino-4-(isobutylthio)-6-nitrobenzo[b]thiophene-2-carboxylate, 3-amino-4-(2-methylpropylthio)-6-nitro-1-benzothiophene-2-carboxylic acid ethyl ester
| Molecular Formula | C15H18N2O4S2 |
|---|---|
| Molecular Weight | 354.07 g/mol |
| LogP | 4.3165 |
| Topological Polar Surface Area | 95.46 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 354.0708 |
| Heavy Atoms | 23 |
| Complexity | 755.5051 |
Chemical Identifiers
| CAS Number | 402499-00-7 |
|---|---|
| SMILES | CCOC(=O)C1=C(C2=C(S1)C=C(C=C2SCC(C)C)[N+](=O)[O-])N |
Product Overview
Ethyl 3-amino-6-nitro-4-(isobutylsulfanyl)-1-benzothiophene-2-carboxylate (CAS 402499-00-7), with molecular formula C15H18N2O4S2 and molecular weight 354.07 g/mol. IUPAC: ethyl 3-amino-4-(2-methylpropylsulfanyl)-6-nitro-1-benzothiophene-2-carboxylate.
Chemical Property Profile of Ethyl 3-amino-6-nitro-4-(isobutylsulfanyl)-1-benzothiophene-2-carboxylate
Property Insights of Ethyl 3-amino-6-nitro-4-(isobutylsulfanyl)-1-benzothiophene-2-carboxylate
The XLogP value of 4.3165 indicates that Ethyl 3-amino-6-nitro-4-(isobutylsulfanyl)-1-benzothiophene-2-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 95.46 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 3-amino-6-nitro-4-(isobutylsulfanyl)-1-benzothiophene-2-carboxylate. Following Lipinski's Rule of Five, Ethyl 3-amino-6-nitro-4-(isobutylsulfanyl)-1-benzothiophene-2-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 Ethyl 3-amino-6-nitro-4-(isobutylsulfanyl)-1-benzothiophene-2-carboxylate?
The CAS number of Ethyl 3-amino-6-nitro-4-(isobutylsulfanyl)-1-benzothiophene-2-carboxylate is 402499-00-7.
What is the molecular formula of Ethyl 3-amino-6-nitro-4-(isobutylsulfanyl)-1-benzothiophene-2-carboxylate?
The molecular formula of Ethyl 3-amino-6-nitro-4-(isobutylsulfanyl)-1-benzothiophene-2-carboxylate is C15H18N2O4S2.
What is the molecular weight of Ethyl 3-amino-6-nitro-4-(isobutylsulfanyl)-1-benzothiophene-2-carboxylate?
The molecular weight of Ethyl 3-amino-6-nitro-4-(isobutylsulfanyl)-1-benzothiophene-2-carboxylate is 354.07 g/mol.
Where can I buy Ethyl 3-amino-6-nitro-4-(isobutylsulfanyl)-1-benzothiophene-2-carboxylate?
You can request a quote for Ethyl 3-amino-6-nitro-4-(isobutylsulfanyl)-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 Ethyl 3-amino-6-nitro-4-(isobutylsulfanyl)-1-benzothiophene-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-amino-6-nitro-4-(isobutylsulfanyl)-1-benzothiophene-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.