ChemDiv1_002621
TL;DR: ChemDiv1_002621 (CAS 5870-94-0) is a chemical compound with molecular formula C21H19N3O7S and molecular weight 457.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Also Known As: ChemDiv1_002621, ethyl 2-{[3-(4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate, ETHYL 2-[3-(4-NITRO-1,3-DIOXO-2,3-DIHYDRO-1H-ISOINDOL-2-YL)PROPANAMIDO]-4H,5H,6H-CYCLOPENTA[B]THIOPHENE-3-CARBOXYLATE, ethyl 2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate, Ethyl 2-[3-(4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamido]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
| Molecular Formula | C21H19N3O7S |
|---|---|
| Molecular Weight | 457.09 g/mol |
| LogP | 2.9465 |
| Topological Polar Surface Area | 135.92 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 457.09436 |
| Heavy Atoms | 32 |
| Complexity | 1170.3834 |
Chemical Identifiers
| CAS Number | 5870-94-0 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC2=C1CCC2)NC(=O)CCN3C(=O)C4=C(C3=O)C(=CC=C4)[N+](=O)[O-] |
Product Overview
ChemDiv1_002621 (CAS 5870-94-0), with molecular formula C21H19N3O7S and molecular weight 457.09 g/mol. IUPAC: ethyl 2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
Chemical Property Profile of ChemDiv1_002621
Property Insights of ChemDiv1_002621
The XLogP value of 2.9465 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv1_002621. The TPSA of 135.92 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_002621. Following Lipinski's Rule of Five, ChemDiv1_002621 has 1 hydrogen bond donor(s) and 8 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 ChemDiv1_002621?
The CAS number of ChemDiv1_002621 is 5870-94-0.
What is the molecular formula of ChemDiv1_002621?
The molecular formula of ChemDiv1_002621 is C21H19N3O7S.
What is the molecular weight of ChemDiv1_002621?
The molecular weight of ChemDiv1_002621 is 457.09 g/mol.
Where can I buy ChemDiv1_002621?
You can request a quote for ChemDiv1_002621 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_002621?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_002621 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.