ChemDiv2_005727
TL;DR: ChemDiv2_005727 (CAS 537668-43-2) is a chemical compound with molecular formula C16H17N3O3S and molecular weight 331.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[(3-methyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]propanoate
Also Known As: ChemDiv2_005727, IDI1_004442, ethyl 2-((3-methyl-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate, ethyl 2-[(3-methyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]propanoate
| Molecular Formula | C16H17N3O3S |
|---|---|
| Molecular Weight | 331.10 g/mol |
| LogP | 2.4585 |
| Topological Polar Surface Area | 76.98 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 331.09906 |
| Heavy Atoms | 23 |
| Complexity | 944.78424 |
Chemical Identifiers
| CAS Number | 537668-43-2 |
|---|---|
| SMILES | CCOC(=O)C(C)SC1=NC2=C(C(=O)N1C)NC3=CC=CC=C32 |
Product Overview
ChemDiv2_005727 (CAS 537668-43-2), with molecular formula C16H17N3O3S and molecular weight 331.10 g/mol. IUPAC: ethyl 2-[(3-methyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]propanoate.
Chemical Property Profile of ChemDiv2_005727
Property Insights of ChemDiv2_005727
The XLogP value of 2.4585 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv2_005727. The TPSA of 76.98 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv2_005727. Following Lipinski's Rule of Five, ChemDiv2_005727 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 ChemDiv2_005727?
The CAS number of ChemDiv2_005727 is 537668-43-2.
What is the molecular formula of ChemDiv2_005727?
The molecular formula of ChemDiv2_005727 is C16H17N3O3S.
What is the molecular weight of ChemDiv2_005727?
The molecular weight of ChemDiv2_005727 is 331.10 g/mol.
Where can I buy ChemDiv2_005727?
You can request a quote for ChemDiv2_005727 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv2_005727?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv2_005727 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.