![methyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate structure](/static/products/5367/536712-10-4.webp)
methyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate
TL;DR: methyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate (CAS 536712-10-4) is a chemical compound with molecular formula C20H16FN3O3S and molecular weight 397.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
Also Known As: methyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate, methyl 2-{[3-(4-fluorophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}propanoate, F0580-0737, methyl 2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
| Molecular Formula | C20H16FN3O3S |
|---|---|
| Molecular Weight | 397.09 g/mol |
| LogP | 3.6597 |
| Topological Polar Surface Area | 76.98 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 397.08963 |
| Heavy Atoms | 28 |
| Complexity | 1247.5094 |
Chemical Identifiers
| CAS Number | 536712-10-4 |
|---|---|
| SMILES | CC(C(=O)OC)SC1=NC2=C(C(=O)N1C3=CC=C(C=C3)F)NC4=CC=CC=C42 |
Product Overview
methyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate (CAS 536712-10-4), with molecular formula C20H16FN3O3S and molecular weight 397.09 g/mol. IUPAC: methyl 2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate.
Chemical Property Profile of methyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate
Property Insights of methyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate
The XLogP value of 3.6597 indicates that methyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 76.98 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate. Following Lipinski's Rule of Five, methyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate has 1 hydrogen bond donor(s) and 5 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 methyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate?
The CAS number of methyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate is 536712-10-4.
What is the molecular formula of methyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate?
The molecular formula of methyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate is C20H16FN3O3S.
What is the molecular weight of methyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate?
The molecular weight of methyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate is 397.09 g/mol.
Where can I buy methyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate?
You can request a quote for methyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.