![3-(acetoxymethyl)-7-(4-cyanobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid structure](/static/products/1008/1008491-12-0.webp)
3-(acetoxymethyl)-7-(4-cyanobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
TL;DR: 3-(acetoxymethyl)-7-(4-cyanobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CAS 1008491-12-0) is a chemical compound with molecular formula C18H15N3O6S and molecular weight 401.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Also Known As: 3-(acetoxymethyl)-7-(4-cyanobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(ACETYLOXY)METHYL]-7-[(4-CYANOBENZOYL)AMINO]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID, 3-[(acetyloxy)methyl]-7-{[(4-cyanophenyl)carbonyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
| Molecular Formula | C18H15N3O6S |
|---|---|
| Molecular Weight | 401.07 g/mol |
| LogP | 0.47358 |
| Topological Polar Surface Area | 136.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 401.06815 |
| Heavy Atoms | 28 |
| Complexity | 933.63446 |
Chemical Identifiers
| CAS Number | 1008491-12-0 |
|---|---|
| SMILES | CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C3=CC=C(C=C3)C#N)SC1)C(=O)O |
Product Overview
3-(acetoxymethyl)-7-(4-cyanobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CAS 1008491-12-0), with molecular formula C18H15N3O6S and molecular weight 401.07 g/mol. IUPAC: 3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
Chemical Property Profile of 3-(acetoxymethyl)-7-(4-cyanobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Property Insights of 3-(acetoxymethyl)-7-(4-cyanobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
The XLogP value of 0.47358 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(acetoxymethyl)-7-(4-cyanobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. The TPSA of 136.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(acetoxymethyl)-7-(4-cyanobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. Following Lipinski's Rule of Five, 3-(acetoxymethyl)-7-(4-cyanobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has 2 hydrogen bond donor(s) and 7 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 3-(acetoxymethyl)-7-(4-cyanobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The CAS number of 3-(acetoxymethyl)-7-(4-cyanobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is 1008491-12-0.
What is the molecular formula of 3-(acetoxymethyl)-7-(4-cyanobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The molecular formula of 3-(acetoxymethyl)-7-(4-cyanobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C18H15N3O6S.
What is the molecular weight of 3-(acetoxymethyl)-7-(4-cyanobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The molecular weight of 3-(acetoxymethyl)-7-(4-cyanobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is 401.07 g/mol.
Where can I buy 3-(acetoxymethyl)-7-(4-cyanobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
You can request a quote for 3-(acetoxymethyl)-7-(4-cyanobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(acetoxymethyl)-7-(4-cyanobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(acetoxymethyl)-7-(4-cyanobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.