ChemDiv1_012444
TL;DR: ChemDiv1_012444 (CAS 313248-76-9) is a chemical compound with molecular formula C16H19N5O5S and molecular weight 393.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: ChemDiv1_012444, BAS 00924221, ethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, 6-Methyl-2-[2-(3-nitro-[1,2,4]triazol-1-yl)-acetylamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester, ethyl 2-[({3-nitro-1H-1,2,4-triazol-1-yl}acetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
| Molecular Formula | C16H19N5O5S |
|---|---|
| Molecular Weight | 393.11 g/mol |
| LogP | 2.188 |
| Topological Polar Surface Area | 129.25 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 393.1107 |
| Heavy Atoms | 27 |
| Complexity | 889.8932 |
Chemical Identifiers
| CAS Number | 313248-76-9 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)CN3C=NC(=N3)[N+](=O)[O-] |
Product Overview
ChemDiv1_012444 (CAS 313248-76-9), with molecular formula C16H19N5O5S and molecular weight 393.11 g/mol. IUPAC: ethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of ChemDiv1_012444
Property Insights of ChemDiv1_012444
The XLogP value of 2.188 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv1_012444. The TPSA of 129.25 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_012444. Following Lipinski's Rule of Five, ChemDiv1_012444 has 1 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 ChemDiv1_012444?
The CAS number of ChemDiv1_012444 is 313248-76-9.
What is the molecular formula of ChemDiv1_012444?
The molecular formula of ChemDiv1_012444 is C16H19N5O5S.
What is the molecular weight of ChemDiv1_012444?
The molecular weight of ChemDiv1_012444 is 393.11 g/mol.
Where can I buy ChemDiv1_012444?
You can request a quote for ChemDiv1_012444 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_012444?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_012444 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.