![2-(benzylthio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one structure](/static/products/5376/537668-28-3.webp)
2-(benzylthio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one
TL;DR: 2-(benzylthio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one (CAS 537668-28-3) is a chemical compound with molecular formula C18H15N3OS and molecular weight 321.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-benzylsulfanyl-3-methyl-5H-pyrimido[5,4-b]indol-4-one
Also Known As: ChemDiv3_007799, IDI1_025709, 2-(benzylthio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one, 2-benzylsulfanyl-3-methyl-5H-pyrimido[5,4-b]indol-4-one, BRD-K61916304-001-01-9
| Molecular Formula | C18H15N3OS |
|---|---|
| Molecular Weight | 321.09 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 73.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 321.0936 |
| Heavy Atoms | 23 |
| Complexity | 489.0 |
Chemical Identifiers
| CAS Number | 537668-28-3 |
|---|---|
| SMILES | CN1C(=O)C2=C(C3=CC=CC=C3N2)N=C1SCC4=CC=CC=C4 |
| InChIKey | OJTFXQXAGARZQQ-UHFFFAOYSA-N |
Product Overview
2-(benzylthio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one (CAS 537668-28-3), with molecular formula C18H15N3OS and molecular weight 321.09 g/mol. IUPAC: 2-benzylsulfanyl-3-methyl-5H-pyrimido[5,4-b]indol-4-one.
Chemical Property Profile of 2-(benzylthio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one
Property Insights of 2-(benzylthio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one
The XLogP value of 3.8 indicates that 2-(benzylthio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 73.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(benzylthio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one. Following Lipinski's Rule of Five, 2-(benzylthio)-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-(benzylthio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one?
The CAS number of 2-(benzylthio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one is 537668-28-3.
What is the molecular formula of 2-(benzylthio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one?
The molecular formula of 2-(benzylthio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one is C18H15N3OS.
What is the molecular weight of 2-(benzylthio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one?
The molecular weight of 2-(benzylthio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one is 321.09 g/mol.
Where can I buy 2-(benzylthio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one?
You can request a quote for 2-(benzylthio)-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-(benzylthio)-3-methyl-3H-pyrimido[5,4-b]indol-4(5H)-one?
Yes, KEHONG BIO provides custom synthesis services for 2-(benzylthio)-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.