C31H38N4OS2
TL;DR: C31H38N4OS2 (CAS 861638-20-2) is a chemical compound with molecular formula C31H38N4OS2 and molecular weight 546.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
13-(4-benzylpiperidin-1-yl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
Also Known As: 8-(4-benzylpiperidin-1-yl)-2,2-dimethyl-5-(2-methylpropyl)-10-(methylsulfanyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine, 8-(4-benzylpiperidin-1-yl)-5-isobutyl-2,2-dimethyl-10-(methylthio)-2,4-dihydro-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
| Molecular Formula | C31H38N4OS2 |
|---|---|
| Molecular Weight | 546.25 g/mol |
| LogP | 7.4703 |
| Topological Polar Surface Area | 51.14 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 546.2487 |
| Heavy Atoms | 38 |
| Complexity | 1455.7941 |
Chemical Identifiers
| CAS Number | 861638-20-2 |
|---|---|
| SMILES | CC(C)CC1=NC2=C(C3=C1COC(C3)(C)C)C4=C(S2)C(=NC(=N4)SC)N5CCC(CC5)CC6=CC=CC=C6 |
Product Overview
C31H38N4OS2 (CAS 861638-20-2), with molecular formula C31H38N4OS2 and molecular weight 546.25 g/mol. IUPAC: 13-(4-benzylpiperidin-1-yl)-4,4-dimethyl-8-(2-methylpropyl)-15-methylsulfanyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.
Chemical Property Profile of C31H38N4OS2
Property Insights of C31H38N4OS2
The XLogP value of 7.4703 indicates that C31H38N4OS2 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 51.14 Ų, C31H38N4OS2 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, C31H38N4OS2 has 0 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of C31H38N4OS2?
The CAS number of C31H38N4OS2 is 861638-20-2.
What is the molecular formula of C31H38N4OS2?
The molecular formula of C31H38N4OS2 is C31H38N4OS2.
What is the molecular weight of C31H38N4OS2?
The molecular weight of C31H38N4OS2 is 546.25 g/mol.
Where can I buy C31H38N4OS2?
You can request a quote for C31H38N4OS2 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C31H38N4OS2?
Yes, KEHONG BIO provides custom synthesis services for C31H38N4OS2 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.