![2-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one structure](/static/products/5367/536716-29-7.webp)
2-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one
TL;DR: 2-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one (CAS 536716-29-7) is a chemical compound with molecular formula C21H18F3N3OS and molecular weight 417.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one
Also Known As: AB00668881-01, F0580-1002, 2-(butan-2-ylsulfanyl)-3-[3-(trifluoromethyl)phenyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one, 2-(sec-butylthio)-3-(3-(trifluoromethyl)phenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one, 2-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one
| Molecular Formula | C21H18F3N3OS |
|---|---|
| Molecular Weight | 417.11 g/mol |
| LogP | 5.7764 |
| Topological Polar Surface Area | 50.68 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 417.11227 |
| Heavy Atoms | 29 |
| Complexity | 1259.725 |
Chemical Identifiers
| CAS Number | 536716-29-7 |
|---|---|
| SMILES | CCC(C)SC1=NC2=C(C(=O)N1C3=CC=CC(=C3)C(F)(F)F)NC4=CC=CC=C42 |
Product Overview
2-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one (CAS 536716-29-7), with molecular formula C21H18F3N3OS and molecular weight 417.11 g/mol. IUPAC: 2-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one.
Chemical Property Profile of 2-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one
Property Insights of 2-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one
The XLogP value of 5.7764 indicates that 2-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-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-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-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-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one?
The CAS number of 2-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one is 536716-29-7.
What is the molecular formula of 2-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one?
The molecular formula of 2-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one is C21H18F3N3OS.
What is the molecular weight of 2-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one?
The molecular weight of 2-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one is 417.11 g/mol.
Where can I buy 2-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one?
You can request a quote for 2-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one?
Yes, KEHONG BIO provides custom synthesis services for 2-butan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.