Einecs 257-678-8
TL;DR: Einecs 257-678-8 (CAS 52128-53-7) is a chemical compound with molecular formula C17H18N2O7S2 and molecular weight 426.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Also Known As: 3-[(acetyloxy)methyl]-7-methoxy-8-oxo-7-[(thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R-CIS)-3-(ACETOXYMETHYL)-7-METHOXY-8-OXO-7-(2-THIENYLACETAMIDO)-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID, 3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-methoxy-8-oxo-7-((2-thienylacetyl)amino)-, cis-, cis-(1)-3-(Acetoxymethyl)-7-methoxy-8-oxo-7-(2-thienylacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
| Molecular Formula | C17H18N2O7S2 |
|---|---|
| Molecular Weight | 426.06 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 176.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Exact Mass | 426.05554 |
| Heavy Atoms | 28 |
| Complexity | 741.0 |
Chemical Identifiers
| CAS Number | 52128-53-7 |
|---|---|
| SMILES | CC(=O)OCC1=C(N2C(C(C2=O)(NC(=O)CC3=CC=CS3)OC)SC1)C(=O)O |
| InChIKey | QLTVFUALEDMAKL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Einecs 257-678-8 (CAS 52128-53-7), with molecular formula C17H18N2O7S2 and molecular weight 426.06 g/mol. IUPAC: 3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
Chemical Property Profile of Einecs 257-678-8
Property Insights of Einecs 257-678-8
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Einecs 257-678-8. The TPSA of 176.0 Ų indicates high polarity, suggesting Einecs 257-678-8 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Einecs 257-678-8 has 2 hydrogen bond donor(s) and 9 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 Einecs 257-678-8?
The CAS number of Einecs 257-678-8 is 52128-53-7.
What is the molecular formula of Einecs 257-678-8?
The molecular formula of Einecs 257-678-8 is C17H18N2O7S2.
What is the molecular weight of Einecs 257-678-8?
The molecular weight of Einecs 257-678-8 is 426.06 g/mol.
Where can I buy Einecs 257-678-8?
You can request a quote for Einecs 257-678-8 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Einecs 257-678-8?
Yes, KEHONG BIO provides custom synthesis services for Einecs 257-678-8 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.