A3802/0161379
TL;DR: A3802/0161379 (CAS 727686-48-8) is a chemical compound with molecular formula C21H18N4O3S and molecular weight 406.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 6-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
Also Known As: A3802/0161379, methyl 4-(4-((1H-benzo[d]imidazol-1-yl)methyl)thiophen-2-yl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate, methyl 6-amino-4-[4-(1H-1,3-benzimidazol-1-ylmethyl)-2-thienyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate, methyl 6-amino-4-[4-(1H-benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate, methyl 6-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
| Molecular Formula | C21H18N4O3S |
|---|---|
| Molecular Weight | 406.11 g/mol |
| LogP | 3.40078 |
| Topological Polar Surface Area | 103.16 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 406.10995 |
| Heavy Atoms | 29 |
| Complexity | 1211.967 |
Chemical Identifiers
| CAS Number | 727686-48-8 |
|---|---|
| SMILES | CC1=C(C(C(=C(O1)N)C#N)C2=CC(=CS2)CN3C=NC4=CC=CC=C43)C(=O)OC |
Product Overview
A3802/0161379 (CAS 727686-48-8), with molecular formula C21H18N4O3S and molecular weight 406.11 g/mol. IUPAC: methyl 6-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
Chemical Property Profile of A3802/0161379
Property Insights of A3802/0161379
The XLogP value of 3.40078 indicates that A3802/0161379 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 103.16 Ų falls within the moderate polarity range, balancing permeability and solubility for A3802/0161379. Following Lipinski's Rule of Five, A3802/0161379 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 A3802/0161379?
The CAS number of A3802/0161379 is 727686-48-8.
What is the molecular formula of A3802/0161379?
The molecular formula of A3802/0161379 is C21H18N4O3S.
What is the molecular weight of A3802/0161379?
The molecular weight of A3802/0161379 is 406.11 g/mol.
Where can I buy A3802/0161379?
You can request a quote for A3802/0161379 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A3802/0161379?
Yes, KEHONG BIO provides custom synthesis services for A3802/0161379 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.