IFLab1_006389
TL;DR: IFLab1_006389 (CAS 438532-45-7) is a chemical compound with molecular formula C18H21NO4S and molecular weight 347.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 6-tert-butyl-2-(2,5-dioxopyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: IFLab1_006389, methyl 6-(tert-butyl)-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, 6-tert-Butyl-2-(2,5-dioxo-2,5-dihydro-pyrrol-1-yl)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid methyl ester, F1593-0053, methyl 6-tert-butyl-2-(2,5-dioxopyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
| Molecular Formula | C18H21NO4S |
|---|---|
| Molecular Weight | 347.12 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 91.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 347.11914 |
| Heavy Atoms | 24 |
| Complexity | 576.0 |
Chemical Identifiers
| CAS Number | 438532-45-7 |
|---|---|
| SMILES | CC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)OC)N3C(=O)C=CC3=O |
| InChIKey | DGTNJFSNUCTCST-UHFFFAOYSA-N |
Product Overview
IFLab1_006389 (CAS 438532-45-7), with molecular formula C18H21NO4S and molecular weight 347.12 g/mol. IUPAC: methyl 6-tert-butyl-2-(2,5-dioxopyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of IFLab1_006389
Property Insights of IFLab1_006389
The XLogP value of 3.8 indicates that IFLab1_006389 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 91.9 Ų falls within the moderate polarity range, balancing permeability and solubility for IFLab1_006389. Following Lipinski's Rule of Five, IFLab1_006389 has 0 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 IFLab1_006389?
The CAS number of IFLab1_006389 is 438532-45-7.
What is the molecular formula of IFLab1_006389?
The molecular formula of IFLab1_006389 is C18H21NO4S.
What is the molecular weight of IFLab1_006389?
The molecular weight of IFLab1_006389 is 347.12 g/mol.
Where can I buy IFLab1_006389?
You can request a quote for IFLab1_006389 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for IFLab1_006389?
Yes, KEHONG BIO provides custom synthesis services for IFLab1_006389 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.