ChemDiv1_008980
TL;DR: ChemDiv1_008980 (CAS 315696-37-8) 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.
methyl 4-[[2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetyl]amino]benzoate
Also Known As: ChemDiv1_008980, AB00760224-01, AF-399/15335128, F1174-1999, methyl 4-[2-({10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-12-yl}sulfanyl)acetamido]benzoate
| Molecular Formula | C20H19N3O3S2 |
|---|---|
| Molecular Weight | 413.09 g/mol |
| LogP | 4.00582 |
| Topological Polar Surface Area | 81.18 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 413.0868 |
| Heavy Atoms | 28 |
| Complexity | 1060.7383 |
Chemical Identifiers
| CAS Number | 315696-37-8 |
|---|---|
| SMILES | CC1=NC2=C(C3=C(S2)CCC3)C(=N1)SCC(=O)NC4=CC=C(C=C4)C(=O)OC |
Product Overview
ChemDiv1_008980 (CAS 315696-37-8), with molecular formula C20H19N3O3S2 and molecular weight 413.09 g/mol. IUPAC: methyl 4-[[2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of ChemDiv1_008980
Property Insights of ChemDiv1_008980
The XLogP value of 4.00582 indicates that ChemDiv1_008980 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_008980. Following Lipinski's Rule of Five, ChemDiv1_008980 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_008980?
The CAS number of ChemDiv1_008980 is 315696-37-8.
What is the molecular formula of ChemDiv1_008980?
The molecular formula of ChemDiv1_008980 is C20H19N3O3S2.
What is the molecular weight of ChemDiv1_008980?
The molecular weight of ChemDiv1_008980 is 413.09 g/mol.
Where can I buy ChemDiv1_008980?
You can request a quote for ChemDiv1_008980 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_008980?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_008980 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.