IFLab1_002358
TL;DR: IFLab1_002358 (CAS 536713-96-9) is a chemical compound with molecular formula C20H16ClN3O3S and molecular weight 413.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
Also Known As: IFLab1_002358, methyl 2-{[3-(3-chlorophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}propanoate, F0580-0831, methyl 2-((3-(3-chlorophenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate, methyl 2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
| Molecular Formula | C20H16ClN3O3S |
|---|---|
| Molecular Weight | 413.06 g/mol |
| LogP | 4.174 |
| Topological Polar Surface Area | 76.98 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 413.0601 |
| Heavy Atoms | 28 |
| Complexity | 1264.7594 |
Chemical Identifiers
| CAS Number | 536713-96-9 |
|---|---|
| SMILES | CC(C(=O)OC)SC1=NC2=C(C(=O)N1C3=CC(=CC=C3)Cl)NC4=CC=CC=C42 |
Product Overview
IFLab1_002358 (CAS 536713-96-9), with molecular formula C20H16ClN3O3S and molecular weight 413.06 g/mol. IUPAC: methyl 2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate.
Chemical Property Profile of IFLab1_002358
Property Insights of IFLab1_002358
The XLogP value of 4.174 indicates that IFLab1_002358 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_002358. Following Lipinski's Rule of Five, IFLab1_002358 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_002358?
The CAS number of IFLab1_002358 is 536713-96-9.
What is the molecular formula of IFLab1_002358?
The molecular formula of IFLab1_002358 is C20H16ClN3O3S.
What is the molecular weight of IFLab1_002358?
The molecular weight of IFLab1_002358 is 413.06 g/mol.
Where can I buy IFLab1_002358?
You can request a quote for IFLab1_002358 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for IFLab1_002358?
Yes, KEHONG BIO provides custom synthesis services for IFLab1_002358 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.