![2-((2-chloro-6-fluorobenzyl)thio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one structure](/static/products/5376/537668-56-7.webp)
2-((2-chloro-6-fluorobenzyl)thio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one
TL;DR: 2-((2-chloro-6-fluorobenzyl)thio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one (CAS 537668-56-7) is a chemical compound with molecular formula C18H13ClFN3OS and molecular weight 373.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-5H-pyrimido[5,4-b]indol-4-one
Also Known As: F0580-0091, 2-((2-chloro-6-fluorobenzyl)thio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one, 2-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-3-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one, 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-5H-pyrimido[5,4-b]indol-4-one
| Molecular Formula | C18H13ClFN3OS |
|---|---|
| Molecular Weight | 373.05 g/mol |
| LogP | 4.4996 |
| Topological Polar Surface Area | 50.68 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 373.0452 |
| Heavy Atoms | 25 |
| Complexity | 1148.1184 |
Chemical Identifiers
| CAS Number | 537668-56-7 |
|---|---|
| SMILES | CN1C(=O)C2=C(C3=CC=CC=C3N2)N=C1SCC4=C(C=CC=C4Cl)F |
Product Overview
2-((2-chloro-6-fluorobenzyl)thio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one (CAS 537668-56-7), with molecular formula C18H13ClFN3OS and molecular weight 373.05 g/mol. IUPAC: 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-5H-pyrimido[5,4-b]indol-4-one.
Chemical Property Profile of 2-((2-chloro-6-fluorobenzyl)thio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one
Property Insights of 2-((2-chloro-6-fluorobenzyl)thio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one
The XLogP value of 4.4996 indicates that 2-((2-chloro-6-fluorobenzyl)thio)-3-methyl-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-((2-chloro-6-fluorobenzyl)thio)-3-methyl-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-((2-chloro-6-fluorobenzyl)thio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-((2-chloro-6-fluorobenzyl)thio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one?
The CAS number of 2-((2-chloro-6-fluorobenzyl)thio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one is 537668-56-7.
What is the molecular formula of 2-((2-chloro-6-fluorobenzyl)thio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one?
The molecular formula of 2-((2-chloro-6-fluorobenzyl)thio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one is C18H13ClFN3OS.
What is the molecular weight of 2-((2-chloro-6-fluorobenzyl)thio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one?
The molecular weight of 2-((2-chloro-6-fluorobenzyl)thio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one is 373.05 g/mol.
Where can I buy 2-((2-chloro-6-fluorobenzyl)thio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one?
You can request a quote for 2-((2-chloro-6-fluorobenzyl)thio)-3-methyl-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-((2-chloro-6-fluorobenzyl)thio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one?
Yes, KEHONG BIO provides custom synthesis services for 2-((2-chloro-6-fluorobenzyl)thio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.