ChemDiv3_004998
TL;DR: ChemDiv3_004998 (CAS 394237-26-4) is a chemical compound with molecular formula C20H19BrN2OS2 and molecular weight 446.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
Also Known As: ChemDiv3_004998, IDI1_022908, F0755-0173, (4-((4-bromophenyl)thio)-3,5-dimethyl-1H-pyrazol-1-yl)(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)methanone, [4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
| Molecular Formula | C20H19BrN2OS2 |
|---|---|
| Molecular Weight | 446.01 g/mol |
| LogP | 6.04244 |
| Topological Polar Surface Area | 34.89 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 446.0122 |
| Heavy Atoms | 26 |
| Complexity | 949.1103 |
Chemical Identifiers
| CAS Number | 394237-26-4 |
|---|---|
| SMILES | CC1=C(C(=NN1C(=O)C2=CC3=C(S2)CCCC3)C)SC4=CC=C(C=C4)Br |
Product Overview
ChemDiv3_004998 (CAS 394237-26-4), with molecular formula C20H19BrN2OS2 and molecular weight 446.01 g/mol. IUPAC: [4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
Chemical Property Profile of ChemDiv3_004998
Property Insights of ChemDiv3_004998
The XLogP value of 6.04244 indicates that ChemDiv3_004998 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 34.89 Ų, ChemDiv3_004998 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ChemDiv3_004998 has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv3_004998?
The CAS number of ChemDiv3_004998 is 394237-26-4.
What is the molecular formula of ChemDiv3_004998?
The molecular formula of ChemDiv3_004998 is C20H19BrN2OS2.
What is the molecular weight of ChemDiv3_004998?
The molecular weight of ChemDiv3_004998 is 446.01 g/mol.
Where can I buy ChemDiv3_004998?
You can request a quote for ChemDiv3_004998 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv3_004998?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv3_004998 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.