![1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione structure](/static/products/844/844854-48-4.png)
1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
TL;DR: 1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CAS 844854-48-4) is a chemical compound with molecular formula C22H27N3O4S and molecular weight 429.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
Also Known As: 1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione, 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-4-[4-(prop-2-en-1-yloxy)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one, 4-(4-(allyloxy)phenyl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-hydroxy-6,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(4H)-one
| Molecular Formula | C22H27N3O4S |
|---|---|
| Molecular Weight | 429.17 g/mol |
| LogP | 3.646 |
| Topological Polar Surface Area | 85.35 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 429.17224 |
| Heavy Atoms | 30 |
| Complexity | 992.8019 |
Chemical Identifiers
| CAS Number | 844854-48-4 |
|---|---|
| SMILES | CC1(CC(CCO1)N2C3=C(C(SCC(=O)N3)C4=CC=C(C=C4)OCC=C)C(=O)N2)C |
Product Overview
1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CAS 844854-48-4), with molecular formula C22H27N3O4S and molecular weight 429.17 g/mol. IUPAC: 1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
Chemical Property Profile of 1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
Property Insights of 1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
The XLogP value of 3.646 indicates that 1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 85.35 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione. Following Lipinski's Rule of Five, 1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has 2 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 1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The CAS number of 1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is 844854-48-4.
What is the molecular formula of 1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The molecular formula of 1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is C22H27N3O4S.
What is the molecular weight of 1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The molecular weight of 1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is 429.17 g/mol.
Where can I buy 1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
You can request a quote for 1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
Yes, KEHONG BIO provides custom synthesis services for 1-(2,2-dimethyloxan-4-yl)-4-(4-prop-2-enoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.