ChemDiv1_008122
TL;DR: ChemDiv1_008122 (CAS 315693-89-1) is a chemical compound with molecular formula C20H19N3O3S2 and molecular weight 413.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoate
Also Known As: ChemDiv1_008122, DivK1c_002762, CDS1_001722, AF-399/15128588, ethyl 4-(2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl}acetamido)benzoate
| Molecular Formula | C20H19N3O3S2 |
|---|---|
| Molecular Weight | 413.09 g/mol |
| LogP | 4.0875 |
| Topological Polar Surface Area | 81.18 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 413.0868 |
| Heavy Atoms | 28 |
| Complexity | 1031.102 |
Chemical Identifiers
| CAS Number | 315693-89-1 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC=NC3=C2C4=C(S3)CCC4 |
Product Overview
ChemDiv1_008122 (CAS 315693-89-1), with molecular formula C20H19N3O3S2 and molecular weight 413.09 g/mol. IUPAC: ethyl 4-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]benzoate.
Chemical Property Profile of ChemDiv1_008122
Property Insights of ChemDiv1_008122
The XLogP value of 4.0875 indicates that ChemDiv1_008122 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.18 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_008122. Following Lipinski's Rule of Five, ChemDiv1_008122 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 ChemDiv1_008122?
The CAS number of ChemDiv1_008122 is 315693-89-1.
What is the molecular formula of ChemDiv1_008122?
The molecular formula of ChemDiv1_008122 is C20H19N3O3S2.
What is the molecular weight of ChemDiv1_008122?
The molecular weight of ChemDiv1_008122 is 413.09 g/mol.
Where can I buy ChemDiv1_008122?
You can request a quote for ChemDiv1_008122 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_008122?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_008122 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.