Ethyl 2-benzamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate
TL;DR: Ethyl 2-benzamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate (CAS 113408-06-3) is a chemical compound with molecular formula C18H13N3O8S and molecular weight 431.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-benzamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate
Also Known As: ethyl 2-benzamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate, ethyl 7-hydroxy-4,6-dinitro-2-[(phenylcarbonyl)amino]-1-benzothiophene-3-carboxylate, Ethyl 2-benzamido-7-hydroxy-4,6-dinitro-benzothiophene-3-carboxylate, ETHYL 2-(BENZOYLAMINO)-7-HYDROXY-4,6-DINITRO-1-BENZOTHIOPHENE-3-CARBOXYLATE, ethyl 7-hydroxy-4,6-dinitro-2-(phenylcarbonylamino)benzo[b]thiophene-3-carboxy late
| Molecular Formula | C18H13N3O8S |
|---|---|
| Molecular Weight | 431.04 g/mol |
| LogP | 3.8523 |
| Topological Polar Surface Area | 161.91 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 431.04233 |
| Heavy Atoms | 30 |
| Complexity | 1189.3549 |
Chemical Identifiers
| CAS Number | 113408-06-3 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC2=C1C(=CC(=C2O)[N+](=O)[O-])[N+](=O)[O-])NC(=O)C3=CC=CC=C3 |
Product Overview
Ethyl 2-benzamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate (CAS 113408-06-3), with molecular formula C18H13N3O8S and molecular weight 431.04 g/mol. IUPAC: ethyl 2-benzamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of Ethyl 2-benzamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate
Property Insights of Ethyl 2-benzamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate
The XLogP value of 3.8523 indicates that Ethyl 2-benzamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 161.91 Ų indicates high polarity, suggesting Ethyl 2-benzamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ethyl 2-benzamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate has 2 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 Ethyl 2-benzamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate?
The CAS number of Ethyl 2-benzamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate is 113408-06-3.
What is the molecular formula of Ethyl 2-benzamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate?
The molecular formula of Ethyl 2-benzamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate is C18H13N3O8S.
What is the molecular weight of Ethyl 2-benzamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate?
The molecular weight of Ethyl 2-benzamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate is 431.04 g/mol.
Where can I buy Ethyl 2-benzamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate?
You can request a quote for Ethyl 2-benzamido-7-hydroxy-4,6-dinitro-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 Ethyl 2-benzamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-benzamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.