C21H18ClN3OS2
TL;DR: C21H18ClN3OS2 (CAS 578719-18-3) is a chemical compound with molecular formula C21H18ClN3OS2 and molecular weight 427.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
15-[(2-chlorophenyl)methylsulfanyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
Also Known As: 2-CHLOROBENZYL (8,8-DIMETHYL-7,10-DIHYDRO-8H-PYRANO[3'',4'':5',6']PYRIDO[3',2':4,5]THIENO[3,2-D]PYRIMIDIN-4-YL) SULFIDE, 4-((2-chlorobenzyl)thio)-8,8-dimethyl-8,10-dihydro-7H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine, 4-[(2-chlorobenzyl)sulfanyl]-8,8-dimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
| Molecular Formula | C21H18ClN3OS2 |
|---|---|
| Molecular Weight | 427.06 g/mol |
| LogP | 6.0365 |
| Topological Polar Surface Area | 47.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 427.05798 |
| Heavy Atoms | 28 |
| Complexity | 1205.1737 |
Chemical Identifiers
| CAS Number | 578719-18-3 |
|---|---|
| SMILES | CC1(CC2=NC3=C(C=C2CO1)C4=C(S3)C(=NC=N4)SCC5=CC=CC=C5Cl)C |
Product Overview
C21H18ClN3OS2 (CAS 578719-18-3), with molecular formula C21H18ClN3OS2 and molecular weight 427.06 g/mol. IUPAC: 15-[(2-chlorophenyl)methylsulfanyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene.
Chemical Property Profile of C21H18ClN3OS2
Property Insights of C21H18ClN3OS2
The XLogP value of 6.0365 indicates that C21H18ClN3OS2 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 47.9 Ų, C21H18ClN3OS2 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, C21H18ClN3OS2 has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of C21H18ClN3OS2?
The CAS number of C21H18ClN3OS2 is 578719-18-3.
What is the molecular formula of C21H18ClN3OS2?
The molecular formula of C21H18ClN3OS2 is C21H18ClN3OS2.
What is the molecular weight of C21H18ClN3OS2?
The molecular weight of C21H18ClN3OS2 is 427.06 g/mol.
Where can I buy C21H18ClN3OS2?
You can request a quote for C21H18ClN3OS2 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C21H18ClN3OS2?
Yes, KEHONG BIO provides custom synthesis services for C21H18ClN3OS2 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.