ChemDiv1_014121
TL;DR: ChemDiv1_014121 (CAS 393848-44-7) is a chemical compound with molecular formula C25H28N6O6S2 and molecular weight 572.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Also Known As: ChemDiv1_014121, F0520-0228, ethyl 2-(2-((4-methyl-5-((4-nitrobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate, ethyl 2-[[2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate, ETHYL 2-{2-[(4-METHYL-5-{[(4-NITROPHENYL)FORMAMIDO]METHYL}-4H-1,2,4-TRIAZOL-3-YL)SULFANYL]ACETAMIDO}-4H,5H,6H,7H,8H-CYCLOHEPTA[B]THIOPHENE-3-CARBOXYLATE
| Molecular Formula | C25H28N6O6S2 |
|---|---|
| Molecular Weight | 572.15 g/mol |
| LogP | 3.8912 |
| Topological Polar Surface Area | 158.35 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 10 |
| Exact Mass | 572.1512 |
| Heavy Atoms | 39 |
| Complexity | 1384.3352 |
Chemical Identifiers
| CAS Number | 393848-44-7 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)CSC3=NN=C(N3C)CNC(=O)C4=CC=C(C=C4)[N+](=O)[O-] |
Product Overview
ChemDiv1_014121 (CAS 393848-44-7), with molecular formula C25H28N6O6S2 and molecular weight 572.15 g/mol. IUPAC: ethyl 2-[[2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
Chemical Property Profile of ChemDiv1_014121
Property Insights of ChemDiv1_014121
The XLogP value of 3.8912 indicates that ChemDiv1_014121 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 158.35 Ų indicates high polarity, suggesting ChemDiv1_014121 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ChemDiv1_014121 has 2 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv1_014121?
The CAS number of ChemDiv1_014121 is 393848-44-7.
What is the molecular formula of ChemDiv1_014121?
The molecular formula of ChemDiv1_014121 is C25H28N6O6S2.
What is the molecular weight of ChemDiv1_014121?
The molecular weight of ChemDiv1_014121 is 572.15 g/mol.
Where can I buy ChemDiv1_014121?
You can request a quote for ChemDiv1_014121 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_014121?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_014121 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.