ChemDiv1_005096
TL;DR: ChemDiv1_005096 (CAS 314261-23-9) is a chemical compound with molecular formula C20H18N4O3S3 and molecular weight 458.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: ChemDiv1_005096, UPCMLD0ENAT0513-4733:001, AF-399/15031065, methyl 2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, methyl 2-{[([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
| Molecular Formula | C20H18N4O3S3 |
|---|---|
| Molecular Weight | 458.05 g/mol |
| LogP | 4.4017 |
| Topological Polar Surface Area | 85.59 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 458.0541 |
| Heavy Atoms | 30 |
| Complexity | 1273.286 |
Chemical Identifiers
| CAS Number | 314261-23-9 |
|---|---|
| SMILES | COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CSC3=NN=C4N3C5=CC=CC=C5S4 |
Product Overview
ChemDiv1_005096 (CAS 314261-23-9), with molecular formula C20H18N4O3S3 and molecular weight 458.05 g/mol. IUPAC: methyl 2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of ChemDiv1_005096
Property Insights of ChemDiv1_005096
The XLogP value of 4.4017 indicates that ChemDiv1_005096 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 85.59 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_005096. Following Lipinski's Rule of Five, ChemDiv1_005096 has 1 hydrogen bond donor(s) and 8 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_005096?
The CAS number of ChemDiv1_005096 is 314261-23-9.
What is the molecular formula of ChemDiv1_005096?
The molecular formula of ChemDiv1_005096 is C20H18N4O3S3.
What is the molecular weight of ChemDiv1_005096?
The molecular weight of ChemDiv1_005096 is 458.05 g/mol.
Where can I buy ChemDiv1_005096?
You can request a quote for ChemDiv1_005096 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_005096?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_005096 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.