ChemDiv1_002836
TL;DR: ChemDiv1_002836 (CAS 345950-84-7) is a chemical compound with molecular formula C17H19N5O9S and molecular weight 469.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 3-methyl-5-[[2-(5-methyl-3,4-dinitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
Also Known As: ChemDiv1_002836, BAS 00398083, diethyl 3-methyl-5-[[2-(5-methyl-3,4-dinitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate, diethyl 3-methyl-5-(2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetamido)thiophene-2,4-dicarboxylate, diethyl 3-methyl-5-{[(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetyl]amino}thiophene-2,4-dicarboxylate
| Molecular Formula | C17H19N5O9S |
|---|---|
| Molecular Weight | 469.09 g/mol |
| LogP | 2.36994 |
| Topological Polar Surface Area | 185.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 9 |
| Exact Mass | 469.09036 |
| Heavy Atoms | 32 |
| Complexity | 1104.5712 |
Chemical Identifiers
| CAS Number | 345950-84-7 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)CN2C(=C(C(=N2)[N+](=O)[O-])[N+](=O)[O-])C |
Product Overview
ChemDiv1_002836 (CAS 345950-84-7), with molecular formula C17H19N5O9S and molecular weight 469.09 g/mol. IUPAC: diethyl 3-methyl-5-[[2-(5-methyl-3,4-dinitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate.
Chemical Property Profile of ChemDiv1_002836
Property Insights of ChemDiv1_002836
The XLogP value of 2.36994 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv1_002836. The TPSA of 185.8 Ų indicates high polarity, suggesting ChemDiv1_002836 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ChemDiv1_002836 has 1 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv1_002836?
The CAS number of ChemDiv1_002836 is 345950-84-7.
What is the molecular formula of ChemDiv1_002836?
The molecular formula of ChemDiv1_002836 is C17H19N5O9S.
What is the molecular weight of ChemDiv1_002836?
The molecular weight of ChemDiv1_002836 is 469.09 g/mol.
Where can I buy ChemDiv1_002836?
You can request a quote for ChemDiv1_002836 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_002836?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_002836 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.