![ethyl 2-((3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate structure](/static/products/5367/536706-06-6.webp)
ethyl 2-((3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate
TL;DR: ethyl 2-((3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate (CAS 536706-06-6) is a chemical compound with molecular formula C22H21N3O3S and molecular weight 407.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
Also Known As: ethyl 2-((3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate, ethyl 2-{[3-(3,5-dimethylphenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetate, F0580-0359, ethyl 2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
| Molecular Formula | C22H21N3O3S |
|---|---|
| Molecular Weight | 407.13 g/mol |
| LogP | 4.13904 |
| Topological Polar Surface Area | 76.98 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 407.13037 |
| Heavy Atoms | 29 |
| Complexity | 1269.6855 |
Chemical Identifiers
| CAS Number | 536706-06-6 |
|---|---|
| SMILES | CCOC(=O)CSC1=NC2=C(C(=O)N1C3=CC(=CC(=C3)C)C)NC4=CC=CC=C42 |
Product Overview
ethyl 2-((3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate (CAS 536706-06-6), with molecular formula C22H21N3O3S and molecular weight 407.13 g/mol. IUPAC: ethyl 2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate.
Chemical Property Profile of ethyl 2-((3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate
Property Insights of ethyl 2-((3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate
The XLogP value of 4.13904 indicates that ethyl 2-((3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate 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 ethyl 2-((3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate. Following Lipinski's Rule of Five, ethyl 2-((3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate 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 ethyl 2-((3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate?
The CAS number of ethyl 2-((3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate is 536706-06-6.
What is the molecular formula of ethyl 2-((3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate?
The molecular formula of ethyl 2-((3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate is C22H21N3O3S.
What is the molecular weight of ethyl 2-((3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate?
The molecular weight of ethyl 2-((3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate is 407.13 g/mol.
Where can I buy ethyl 2-((3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate?
You can request a quote for ethyl 2-((3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 2-((3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 2-((3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.