![3-allyl-2-(methylthio)-3H-pyrimido[5,4-b]indol-4(5H)-one structure](/static/products/888/888444-45-9.png)
3-allyl-2-(methylthio)-3H-pyrimido[5,4-b]indol-4(5H)-one
TL;DR: 3-allyl-2-(methylthio)-3H-pyrimido[5,4-b]indol-4(5H)-one (CAS 888444-45-9) is a chemical compound with molecular formula C14H13N3OS and molecular weight 271.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylsulfanyl-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
Also Known As: F1882-1518, 2-(methylsulfanyl)-3-(prop-2-en-1-yl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one, 3-allyl-2-(methylthio)-3H-pyrimido[5,4-b]indol-4(5H)-one, 2-methylsulfanyl-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one, 3-allyl-2-(methylthio)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
| Molecular Formula | C14H13N3OS |
|---|---|
| Molecular Weight | 271.08 g/mol |
| LogP | 2.7857 |
| Topological Polar Surface Area | 50.68 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 271.07794 |
| Heavy Atoms | 19 |
| Complexity | 831.6801 |
Chemical Identifiers
| CAS Number | 888444-45-9 |
|---|---|
| SMILES | CSC1=NC2=C(C(=O)N1CC=C)NC3=CC=CC=C32 |
Product Overview
3-allyl-2-(methylthio)-3H-pyrimido[5,4-b]indol-4(5H)-one (CAS 888444-45-9), with molecular formula C14H13N3OS and molecular weight 271.08 g/mol. IUPAC: 2-methylsulfanyl-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one.
Chemical Property Profile of 3-allyl-2-(methylthio)-3H-pyrimido[5,4-b]indol-4(5H)-one
Property Insights of 3-allyl-2-(methylthio)-3H-pyrimido[5,4-b]indol-4(5H)-one
The XLogP value of 2.7857 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-allyl-2-(methylthio)-3H-pyrimido[5,4-b]indol-4(5H)-one. With a topological polar surface area (TPSA) of 50.68 Ų, 3-allyl-2-(methylthio)-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-(methylthio)-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 3-allyl-2-(methylthio)-3H-pyrimido[5,4-b]indol-4(5H)-one?
The CAS number of 3-allyl-2-(methylthio)-3H-pyrimido[5,4-b]indol-4(5H)-one is 888444-45-9.
What is the molecular formula of 3-allyl-2-(methylthio)-3H-pyrimido[5,4-b]indol-4(5H)-one?
The molecular formula of 3-allyl-2-(methylthio)-3H-pyrimido[5,4-b]indol-4(5H)-one is C14H13N3OS.
What is the molecular weight of 3-allyl-2-(methylthio)-3H-pyrimido[5,4-b]indol-4(5H)-one?
The molecular weight of 3-allyl-2-(methylthio)-3H-pyrimido[5,4-b]indol-4(5H)-one is 271.08 g/mol.
Where can I buy 3-allyl-2-(methylthio)-3H-pyrimido[5,4-b]indol-4(5H)-one?
You can request a quote for 3-allyl-2-(methylthio)-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-(methylthio)-3H-pyrimido[5,4-b]indol-4(5H)-one?
Yes, KEHONG BIO provides custom synthesis services for 3-allyl-2-(methylthio)-3H-pyrimido[5,4-b]indol-4(5H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.