TH113
TL;DR: TH113 (CAS 396722-04-6) is a chemical compound with molecular formula C21H20N4O3S and molecular weight 408.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
Also Known As: TH113, F0778-0214, N-[2-(2,4-dimethylphenyl)-2H,4H,6H-thieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide, N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide, N-(2-(2,4-dimethylphenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-4-methyl-3-nitrobenzamide
| Molecular Formula | C21H20N4O3S |
|---|---|
| Molecular Weight | 408.13 g/mol |
| LogP | 4.70486 |
| Topological Polar Surface Area | 90.06 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 408.1256 |
| Heavy Atoms | 29 |
| Complexity | 1153.0682 |
Chemical Identifiers
| CAS Number | 396722-04-6 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)N2C(=C3CSCC3=N2)NC(=O)C4=CC(=C(C=C4)C)[N+](=O)[O-])C |
Product Overview
TH113 (CAS 396722-04-6), with molecular formula C21H20N4O3S and molecular weight 408.13 g/mol. IUPAC: N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide.
Chemical Property Profile of TH113
Property Insights of TH113
The XLogP value of 4.70486 indicates that TH113 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 90.06 Ų falls within the moderate polarity range, balancing permeability and solubility for TH113. Following Lipinski's Rule of Five, TH113 has 1 hydrogen bond donor(s) and 5 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 TH113?
The CAS number of TH113 is 396722-04-6.
What is the molecular formula of TH113?
The molecular formula of TH113 is C21H20N4O3S.
What is the molecular weight of TH113?
The molecular weight of TH113 is 408.13 g/mol.
Where can I buy TH113?
You can request a quote for TH113 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for TH113?
Yes, KEHONG BIO provides custom synthesis services for TH113 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.