ChemDiv3_007933
TL;DR: ChemDiv3_007933 (CAS 536715-47-6) is a chemical compound with molecular formula C21H18ClN3O3S and molecular weight 427.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
Also Known As: ChemDiv3_007933, IDI1_025843, BRD-A59204460-001-01-6, ethyl 2-{[3-(4-chlorophenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}propanoate, F0580-0924
| Molecular Formula | C21H18ClN3O3S |
|---|---|
| Molecular Weight | 427.08 g/mol |
| LogP | 4.5641 |
| Topological Polar Surface Area | 76.98 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 427.07574 |
| Heavy Atoms | 29 |
| Complexity | 1264.1326 |
Chemical Identifiers
| CAS Number | 536715-47-6 |
|---|---|
| SMILES | CCOC(=O)C(C)SC1=NC2=C(C(=O)N1C3=CC=C(C=C3)Cl)NC4=CC=CC=C42 |
Product Overview
ChemDiv3_007933 (CAS 536715-47-6), with molecular formula C21H18ClN3O3S and molecular weight 427.08 g/mol. IUPAC: ethyl 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate.
Chemical Property Profile of ChemDiv3_007933
Property Insights of ChemDiv3_007933
The XLogP value of 4.5641 indicates that ChemDiv3_007933 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 ChemDiv3_007933. Following Lipinski's Rule of Five, ChemDiv3_007933 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 ChemDiv3_007933?
The CAS number of ChemDiv3_007933 is 536715-47-6.
What is the molecular formula of ChemDiv3_007933?
The molecular formula of ChemDiv3_007933 is C21H18ClN3O3S.
What is the molecular weight of ChemDiv3_007933?
The molecular weight of ChemDiv3_007933 is 427.08 g/mol.
Where can I buy ChemDiv3_007933?
You can request a quote for ChemDiv3_007933 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv3_007933?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv3_007933 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.