ChemDiv1_012660
TL;DR: ChemDiv1_012660 (CAS 355805-11-7) is a chemical compound with molecular formula C16H17BrN4O5S and molecular weight 456.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: ChemDiv1_012660, BAS 00924131, methyl 2-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, methyl 2-[({4-bromo-3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, methyl 2-(2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
| Molecular Formula | C16H17BrN4O5S |
|---|---|
| Molecular Weight | 456.01 g/mol |
| LogP | 3.22782 |
| Topological Polar Surface Area | 116.36 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 456.0103 |
| Heavy Atoms | 27 |
| Complexity | 935.87604 |
Chemical Identifiers
| CAS Number | 355805-11-7 |
|---|---|
| SMILES | CC1=C(C(=NN1CC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC)[N+](=O)[O-])Br |
Product Overview
ChemDiv1_012660 (CAS 355805-11-7), with molecular formula C16H17BrN4O5S and molecular weight 456.01 g/mol. IUPAC: methyl 2-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of ChemDiv1_012660
Property Insights of ChemDiv1_012660
The XLogP value of 3.22782 indicates that ChemDiv1_012660 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 116.36 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_012660. Following Lipinski's Rule of Five, ChemDiv1_012660 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 ChemDiv1_012660?
The CAS number of ChemDiv1_012660 is 355805-11-7.
What is the molecular formula of ChemDiv1_012660?
The molecular formula of ChemDiv1_012660 is C16H17BrN4O5S.
What is the molecular weight of ChemDiv1_012660?
The molecular weight of ChemDiv1_012660 is 456.01 g/mol.
Where can I buy ChemDiv1_012660?
You can request a quote for ChemDiv1_012660 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_012660?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_012660 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.