ChemDiv3_008761
TL;DR: ChemDiv3_008761 (CAS 689748-76-3) is a chemical compound with molecular formula C18H18N4O3S2 and molecular weight 402.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[4-phenyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
Also Known As: ChemDiv3_008761, IDI1_026671, BRD-K37234807-001-01-0, ethyl 2-((4-phenyl-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate, ethyl 2-[[4-phenyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
| Molecular Formula | C18H18N4O3S2 |
|---|---|
| Molecular Weight | 402.08 g/mol |
| LogP | 2.914 |
| Topological Polar Surface Area | 86.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 402.08203 |
| Heavy Atoms | 27 |
| Complexity | 894.73975 |
Chemical Identifiers
| CAS Number | 689748-76-3 |
|---|---|
| SMILES | CCOC(=O)CSC1=NN=C(N1C2=CC=CC=C2)CNC(=O)C3=CC=CS3 |
Product Overview
ChemDiv3_008761 (CAS 689748-76-3), with molecular formula C18H18N4O3S2 and molecular weight 402.08 g/mol. IUPAC: ethyl 2-[[4-phenyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
Chemical Property Profile of ChemDiv3_008761
Property Insights of ChemDiv3_008761
The XLogP value of 2.914 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv3_008761. The TPSA of 86.11 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv3_008761. Following Lipinski's Rule of Five, ChemDiv3_008761 has 1 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 ChemDiv3_008761?
The CAS number of ChemDiv3_008761 is 689748-76-3.
What is the molecular formula of ChemDiv3_008761?
The molecular formula of ChemDiv3_008761 is C18H18N4O3S2.
What is the molecular weight of ChemDiv3_008761?
The molecular weight of ChemDiv3_008761 is 402.08 g/mol.
Where can I buy ChemDiv3_008761?
You can request a quote for ChemDiv3_008761 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv3_008761?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv3_008761 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.