![2-((4-methylbenzyl)thio)-3-(p-tolyl)-3H-pyrimido[5,4-b]indol-4(5H)-one structure](/static/products/5367/536705-06-3.webp)
2-((4-methylbenzyl)thio)-3-(p-tolyl)-3H-pyrimido[5,4-b]indol-4(5H)-one
TL;DR: 2-((4-methylbenzyl)thio)-3-(p-tolyl)-3H-pyrimido[5,4-b]indol-4(5H)-one (CAS 536705-06-3) is a chemical compound with molecular formula C25H21N3OS and molecular weight 411.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
Also Known As: AB00668821-01, 2-((4-methylbenzyl)thio)-3-(p-tolyl)-3H-pyrimido[5,4-b]indol-4(5H)-one, F0580-0259, 3-(4-methylphenyl)-2-{[(4-methylphenyl)methyl]sulfanyl}-3H,4H,5H-pyrimido[5,4-b]indol-4-one, 3-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
| Molecular Formula | C25H21N3OS |
|---|---|
| Molecular Weight | 411.14 g/mol |
| LogP | 5.77614 |
| Topological Polar Surface Area | 50.68 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 411.14053 |
| Heavy Atoms | 30 |
| Complexity | 1413.8167 |
Chemical Identifiers
| CAS Number | 536705-06-3 |
|---|---|
| SMILES | CC1=CC=C(C=C1)CSC2=NC3=C(C(=O)N2C4=CC=C(C=C4)C)NC5=CC=CC=C53 |
Product Overview
2-((4-methylbenzyl)thio)-3-(p-tolyl)-3H-pyrimido[5,4-b]indol-4(5H)-one (CAS 536705-06-3), with molecular formula C25H21N3OS and molecular weight 411.14 g/mol. IUPAC: 3-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.
Chemical Property Profile of 2-((4-methylbenzyl)thio)-3-(p-tolyl)-3H-pyrimido[5,4-b]indol-4(5H)-one
Property Insights of 2-((4-methylbenzyl)thio)-3-(p-tolyl)-3H-pyrimido[5,4-b]indol-4(5H)-one
The XLogP value of 5.77614 indicates that 2-((4-methylbenzyl)thio)-3-(p-tolyl)-3H-pyrimido[5,4-b]indol-4(5H)-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.68 Ų, 2-((4-methylbenzyl)thio)-3-(p-tolyl)-3H-pyrimido[5,4-b]indol-4(5H)-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-((4-methylbenzyl)thio)-3-(p-tolyl)-3H-pyrimido[5,4-b]indol-4(5H)-one has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-((4-methylbenzyl)thio)-3-(p-tolyl)-3H-pyrimido[5,4-b]indol-4(5H)-one?
The CAS number of 2-((4-methylbenzyl)thio)-3-(p-tolyl)-3H-pyrimido[5,4-b]indol-4(5H)-one is 536705-06-3.
What is the molecular formula of 2-((4-methylbenzyl)thio)-3-(p-tolyl)-3H-pyrimido[5,4-b]indol-4(5H)-one?
The molecular formula of 2-((4-methylbenzyl)thio)-3-(p-tolyl)-3H-pyrimido[5,4-b]indol-4(5H)-one is C25H21N3OS.
What is the molecular weight of 2-((4-methylbenzyl)thio)-3-(p-tolyl)-3H-pyrimido[5,4-b]indol-4(5H)-one?
The molecular weight of 2-((4-methylbenzyl)thio)-3-(p-tolyl)-3H-pyrimido[5,4-b]indol-4(5H)-one is 411.14 g/mol.
Where can I buy 2-((4-methylbenzyl)thio)-3-(p-tolyl)-3H-pyrimido[5,4-b]indol-4(5H)-one?
You can request a quote for 2-((4-methylbenzyl)thio)-3-(p-tolyl)-3H-pyrimido[5,4-b]indol-4(5H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((4-methylbenzyl)thio)-3-(p-tolyl)-3H-pyrimido[5,4-b]indol-4(5H)-one?
Yes, KEHONG BIO provides custom synthesis services for 2-((4-methylbenzyl)thio)-3-(p-tolyl)-3H-pyrimido[5,4-b]indol-4(5H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.