ChemDiv1_004969
TL;DR: ChemDiv1_004969 (CAS 308298-13-7) is a chemical compound with molecular formula C22H21N5O3S3 and molecular weight 499.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[5-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
Also Known As: ChemDiv1_004969, F0829-0003, AF-399/37411016, ethyl [(5-{[(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate, ethyl 2-((5-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetate
| Molecular Formula | C22H21N5O3S3 |
|---|---|
| Molecular Weight | 499.08 g/mol |
| LogP | 4.0015 |
| Topological Polar Surface Area | 102.76 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Exact Mass | 499.08066 |
| Heavy Atoms | 33 |
| Complexity | 1363.1141 |
Chemical Identifiers
| CAS Number | 308298-13-7 |
|---|---|
| SMILES | CCOC(=O)CSC1=NN=C(N1C2=CC=CC=C2)CSC3=NC4=C(C5=C(S4)CCC5)C(=O)N3 |
Product Overview
ChemDiv1_004969 (CAS 308298-13-7), with molecular formula C22H21N5O3S3 and molecular weight 499.08 g/mol. IUPAC: ethyl 2-[[5-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
Chemical Property Profile of ChemDiv1_004969
Property Insights of ChemDiv1_004969
The XLogP value of 4.0015 indicates that ChemDiv1_004969 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 102.76 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_004969. Following Lipinski's Rule of Five, ChemDiv1_004969 has 1 hydrogen bond donor(s) and 9 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_004969?
The CAS number of ChemDiv1_004969 is 308298-13-7.
What is the molecular formula of ChemDiv1_004969?
The molecular formula of ChemDiv1_004969 is C22H21N5O3S3.
What is the molecular weight of ChemDiv1_004969?
The molecular weight of ChemDiv1_004969 is 499.08 g/mol.
Where can I buy ChemDiv1_004969?
You can request a quote for ChemDiv1_004969 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_004969?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_004969 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.