Temocapil
TL;DR: Temocapil (CAS 111902-57-9) is a chemical compound with molecular formula C23H28N2O5S2 and molecular weight 476.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
Also Known As: Temocapril, Temocapil, Temocapril-d5, Temocaprilum, temocapril hydrochloride
| Molecular Formula | C23H28N2O5S2 |
|---|---|
| Molecular Weight | 476.14 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 149.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 11 |
| Exact Mass | 476.14395 |
| Heavy Atoms | 32 |
| Complexity | 644.0 |
Chemical Identifiers
| CAS Number | 111902-57-9 |
|---|---|
| SMILES | CCOC(=O)C(CCC1=CC=CC=C1)NC2CSC(CN(C2=O)CC(=O)O)C3=CC=CS3 |
| InChIKey | FIQOFIRCTOWDOW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Temocapil (CAS 111902-57-9), with molecular formula C23H28N2O5S2 and molecular weight 476.14 g/mol. IUPAC: 2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid.
Chemical Property Profile of Temocapil
Property Insights of Temocapil
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Temocapil. The TPSA of 149.0 Ų indicates high polarity, suggesting Temocapil may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Temocapil has 2 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 Temocapil?
The CAS number of Temocapil is 111902-57-9.
What is the molecular formula of Temocapil?
The molecular formula of Temocapil is C23H28N2O5S2.
What is the molecular weight of Temocapil?
The molecular weight of Temocapil is 476.14 g/mol.
Where can I buy Temocapil?
You can request a quote for Temocapil directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Temocapil?
Yes, KEHONG BIO provides custom synthesis services for Temocapil and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.