ChemDiv1_000408
TL;DR: ChemDiv1_000408 (CAS 5914-49-8) is a chemical compound with molecular formula C20H21N3O3S2 and molecular weight 415.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: ChemDiv1_000408, CBKinase1_001085, CBKinase1_013485, 2,7-Diiododiphenylene oxide, BAS 01248404
| Molecular Formula | C20H21N3O3S2 |
|---|---|
| Molecular Weight | 415.10 g/mol |
| LogP | 4.4107 |
| Topological Polar Surface Area | 84.08 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 415.10245 |
| Heavy Atoms | 28 |
| Complexity | 992.0496 |
Chemical Identifiers
| CAS Number | 5914-49-8 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CSC3=NC4=CC=CC=C4N3 |
Product Overview
ChemDiv1_000408 (CAS 5914-49-8), with molecular formula C20H21N3O3S2 and molecular weight 415.10 g/mol. IUPAC: ethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of ChemDiv1_000408
Property Insights of ChemDiv1_000408
The XLogP value of 4.4107 indicates that ChemDiv1_000408 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 84.08 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_000408. Following Lipinski's Rule of Five, ChemDiv1_000408 has 2 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 ChemDiv1_000408?
The CAS number of ChemDiv1_000408 is 5914-49-8.
What is the molecular formula of ChemDiv1_000408?
The molecular formula of ChemDiv1_000408 is C20H21N3O3S2.
What is the molecular weight of ChemDiv1_000408?
The molecular weight of ChemDiv1_000408 is 415.10 g/mol.
Where can I buy ChemDiv1_000408?
You can request a quote for ChemDiv1_000408 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_000408?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_000408 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.