NCI60_031514
TL;DR: NCI60_031514 (CAS 33741-82-1) is a chemical compound with molecular formula C27H22N2O5S2 and molecular weight 518.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzhydryl (6R,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Also Known As: NCI60_031514, 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-formyl-8-oxo-7-[(2-thienylacetyl)amino]-, diphenylmethyl ester, (6R-trans)-, benzhydryl (6R,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
| Molecular Formula | C27H22N2O5S2 |
|---|---|
| Molecular Weight | 518.10 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 146.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 518.097 |
| Heavy Atoms | 36 |
| Complexity | 879.0 |
Chemical Identifiers
| CAS Number | 33741-82-1 |
|---|---|
| SMILES | C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)C=O |
| InChIKey | LIRKLXABCCGOPK-ATIYNZHBSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
NCI60_031514 (CAS 33741-82-1), with molecular formula C27H22N2O5S2 and molecular weight 518.10 g/mol. IUPAC: benzhydryl (6R,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
Chemical Property Profile of NCI60_031514
Property Insights of NCI60_031514
The XLogP value of 3.4 indicates that NCI60_031514 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 146.0 Ų indicates high polarity, suggesting NCI60_031514 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, NCI60_031514 has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of NCI60_031514?
The CAS number of NCI60_031514 is 33741-82-1.
What is the molecular formula of NCI60_031514?
The molecular formula of NCI60_031514 is C27H22N2O5S2.
What is the molecular weight of NCI60_031514?
The molecular weight of NCI60_031514 is 518.10 g/mol.
Where can I buy NCI60_031514?
You can request a quote for NCI60_031514 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCI60_031514?
Yes, KEHONG BIO provides custom synthesis services for NCI60_031514 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.