![3-allyl-2-((3-(trifluoromethyl)benzyl)thio)-3H-pyrimido[5,4-b]indol-4(5H)-one structure](/static/products/887/887217-85-8.png)
3-allyl-2-((3-(trifluoromethyl)benzyl)thio)-3H-pyrimido[5,4-b]indol-4(5H)-one
TL;DR: 3-allyl-2-((3-(trifluoromethyl)benzyl)thio)-3H-pyrimido[5,4-b]indol-4(5H)-one (CAS 887217-85-8) is a chemical compound with molecular formula C21H16F3N3OS and molecular weight 415.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
Also Known As: F1882-1617, 3-(prop-2-en-1-yl)-2-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one, 3-allyl-2-((3-(trifluoromethyl)benzyl)thio)-3H-pyrimido[5,4-b]indol-4(5H)-one, 3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
| Molecular Formula | C21H16F3N3OS |
|---|---|
| Molecular Weight | 415.10 g/mol |
| LogP | 5.3749 |
| Topological Polar Surface Area | 50.68 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 415.09662 |
| Heavy Atoms | 29 |
| Complexity | 1273.8727 |
Chemical Identifiers
| CAS Number | 887217-85-8 |
|---|---|
| SMILES | C=CCN1C(=O)C2=C(C3=CC=CC=C3N2)N=C1SCC4=CC(=CC=C4)C(F)(F)F |
Product Overview
3-allyl-2-((3-(trifluoromethyl)benzyl)thio)-3H-pyrimido[5,4-b]indol-4(5H)-one (CAS 887217-85-8), with molecular formula C21H16F3N3OS and molecular weight 415.10 g/mol. IUPAC: 3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.
Chemical Property Profile of 3-allyl-2-((3-(trifluoromethyl)benzyl)thio)-3H-pyrimido[5,4-b]indol-4(5H)-one
Property Insights of 3-allyl-2-((3-(trifluoromethyl)benzyl)thio)-3H-pyrimido[5,4-b]indol-4(5H)-one
The XLogP value of 5.3749 indicates that 3-allyl-2-((3-(trifluoromethyl)benzyl)thio)-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, 3-allyl-2-((3-(trifluoromethyl)benzyl)thio)-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, 3-allyl-2-((3-(trifluoromethyl)benzyl)thio)-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 3-allyl-2-((3-(trifluoromethyl)benzyl)thio)-3H-pyrimido[5,4-b]indol-4(5H)-one?
The CAS number of 3-allyl-2-((3-(trifluoromethyl)benzyl)thio)-3H-pyrimido[5,4-b]indol-4(5H)-one is 887217-85-8.
What is the molecular formula of 3-allyl-2-((3-(trifluoromethyl)benzyl)thio)-3H-pyrimido[5,4-b]indol-4(5H)-one?
The molecular formula of 3-allyl-2-((3-(trifluoromethyl)benzyl)thio)-3H-pyrimido[5,4-b]indol-4(5H)-one is C21H16F3N3OS.
What is the molecular weight of 3-allyl-2-((3-(trifluoromethyl)benzyl)thio)-3H-pyrimido[5,4-b]indol-4(5H)-one?
The molecular weight of 3-allyl-2-((3-(trifluoromethyl)benzyl)thio)-3H-pyrimido[5,4-b]indol-4(5H)-one is 415.10 g/mol.
Where can I buy 3-allyl-2-((3-(trifluoromethyl)benzyl)thio)-3H-pyrimido[5,4-b]indol-4(5H)-one?
You can request a quote for 3-allyl-2-((3-(trifluoromethyl)benzyl)thio)-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 3-allyl-2-((3-(trifluoromethyl)benzyl)thio)-3H-pyrimido[5,4-b]indol-4(5H)-one?
Yes, KEHONG BIO provides custom synthesis services for 3-allyl-2-((3-(trifluoromethyl)benzyl)thio)-3H-pyrimido[5,4-b]indol-4(5H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.