C21H22ClN3O2S
TL;DR: C21H22ClN3O2S (CAS 586998-64-3) is a chemical compound with molecular formula C21H22ClN3O2S and molecular weight 415.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[(2-chlorophenyl)methylsulfanyl]-6-ethyl-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
Also Known As: 2-((2-chlorobenzyl)thio)-3-ethyl-8,8-dimethyl-8,9-dihydro-3H-pyrano[3',4':5,6]pyrido[2,3-d]pyrimidin-4(6H)-one, 2-[(2-chlorobenzyl)sulfanyl]-3-ethyl-8,8-dimethyl-3,6,8,9-tetrahydro-4H-pyrano[3',4':5,6]pyrido[2,3-d]pyrimidin-4-one
| Molecular Formula | C21H22ClN3O2S |
|---|---|
| Molecular Weight | 415.11 g/mol |
| LogP | 4.6084 |
| Topological Polar Surface Area | 57.01 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 415.11212 |
| Heavy Atoms | 28 |
| Complexity | 1110.7363 |
Chemical Identifiers
| CAS Number | 586998-64-3 |
|---|---|
| SMILES | CCN1C(=O)C2=C(N=C3CC(OCC3=C2)(C)C)N=C1SCC4=CC=CC=C4Cl |
Product Overview
C21H22ClN3O2S (CAS 586998-64-3), with molecular formula C21H22ClN3O2S and molecular weight 415.11 g/mol. IUPAC: 5-[(2-chlorophenyl)methylsulfanyl]-6-ethyl-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one.
Chemical Property Profile of C21H22ClN3O2S
Property Insights of C21H22ClN3O2S
The XLogP value of 4.6084 indicates that C21H22ClN3O2S is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 57.01 Ų, C21H22ClN3O2S exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, C21H22ClN3O2S has 0 hydrogen bond donor(s) and 5 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 C21H22ClN3O2S?
The CAS number of C21H22ClN3O2S is 586998-64-3.
What is the molecular formula of C21H22ClN3O2S?
The molecular formula of C21H22ClN3O2S is C21H22ClN3O2S.
What is the molecular weight of C21H22ClN3O2S?
The molecular weight of C21H22ClN3O2S is 415.11 g/mol.
Where can I buy C21H22ClN3O2S?
You can request a quote for C21H22ClN3O2S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C21H22ClN3O2S?
Yes, KEHONG BIO provides custom synthesis services for C21H22ClN3O2S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.