IFLab1_002314
TL;DR: IFLab1_002314 (CAS 536712-08-0) is a chemical compound with molecular formula C21H18FN3O3S and molecular weight 411.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
Also Known As: IFLab1_002314, ethyl 2-{[3-(4-fluorophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}propanoate, F0580-0736, ethyl 2-((3-(4-fluorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate, ethyl 2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
| Molecular Formula | C21H18FN3O3S |
|---|---|
| Molecular Weight | 411.11 g/mol |
| LogP | 4.0498 |
| Topological Polar Surface Area | 76.98 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 411.1053 |
| Heavy Atoms | 29 |
| Complexity | 1264.1326 |
Chemical Identifiers
| CAS Number | 536712-08-0 |
|---|---|
| SMILES | CCOC(=O)C(C)SC1=NC2=C(C(=O)N1C3=CC=C(C=C3)F)NC4=CC=CC=C42 |
Product Overview
IFLab1_002314 (CAS 536712-08-0), with molecular formula C21H18FN3O3S and molecular weight 411.11 g/mol. IUPAC: ethyl 2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate.
Chemical Property Profile of IFLab1_002314
Property Insights of IFLab1_002314
The XLogP value of 4.0498 indicates that IFLab1_002314 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 IFLab1_002314. Following Lipinski's Rule of Five, IFLab1_002314 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 IFLab1_002314?
The CAS number of IFLab1_002314 is 536712-08-0.
What is the molecular formula of IFLab1_002314?
The molecular formula of IFLab1_002314 is C21H18FN3O3S.
What is the molecular weight of IFLab1_002314?
The molecular weight of IFLab1_002314 is 411.11 g/mol.
Where can I buy IFLab1_002314?
You can request a quote for IFLab1_002314 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for IFLab1_002314?
Yes, KEHONG BIO provides custom synthesis services for IFLab1_002314 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.