AF-399/42019039
TL;DR: AF-399/42019039 (CAS 618865-52-4) is a chemical compound with molecular formula C29H20ClN3O6S2 and molecular weight 605.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1-benzofuran-2-carbonyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
Also Known As: AF-399/42019039, 3-(1-benzofuran-2-carbonyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one, 4-(1-benzofuran-2-ylcarbonyl)-1-{5-[(2-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one
| Molecular Formula | C29H20ClN3O6S2 |
|---|---|
| Molecular Weight | 605.05 g/mol |
| LogP | 6.7271 |
| Topological Polar Surface Area | 125.99 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 8 |
| Exact Mass | 605.0482 |
| Heavy Atoms | 41 |
| Complexity | 1816.1636 |
Chemical Identifiers
| CAS Number | 618865-52-4 |
|---|---|
| SMILES | COC1=C(C=CC(=C1)C2C(=C(C(=O)N2C3=NN=C(S3)SCC4=CC=CC=C4Cl)O)C(=O)C5=CC6=CC=CC=C6O5)O |
Product Overview
AF-399/42019039 (CAS 618865-52-4), with molecular formula C29H20ClN3O6S2 and molecular weight 605.05 g/mol. IUPAC: 3-(1-benzofuran-2-carbonyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one.
Chemical Property Profile of AF-399/42019039
Property Insights of AF-399/42019039
The XLogP value of 6.7271 indicates that AF-399/42019039 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 125.99 Ų falls within the moderate polarity range, balancing permeability and solubility for AF-399/42019039. Following Lipinski's Rule of Five, AF-399/42019039 has 2 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of AF-399/42019039?
The CAS number of AF-399/42019039 is 618865-52-4.
What is the molecular formula of AF-399/42019039?
The molecular formula of AF-399/42019039 is C29H20ClN3O6S2.
What is the molecular weight of AF-399/42019039?
The molecular weight of AF-399/42019039 is 605.05 g/mol.
Where can I buy AF-399/42019039?
You can request a quote for AF-399/42019039 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AF-399/42019039?
Yes, KEHONG BIO provides custom synthesis services for AF-399/42019039 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.