![4-[2-(4-Fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one structure](/static/products/5544/554438-86-7.webp)
4-[2-(4-Fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
TL;DR: 4-[2-(4-Fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one (CAS 554438-86-7) is a chemical compound with molecular formula C23H27FN2OS2 and molecular weight 430.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[2-(4-fluorophenyl)ethyl]-7-(2-methylbutan-2-yl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Also Known As: 4-[2-(4-Fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one, 7-(1,1-Dimethyl-propyl)-3-[2-(4-fluoro-phenyl)-ethyl]-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one, 7-(1,1-Dimethylpropyl)-3-[2-(4-fluorophenyl)ethyl]-2,3,5,6,7,8-hexahydro-2-thioxo[1]benzothieno[2,3-d]pyrimidin-4(1H)-one, 3-[2-(4-fluorophenyl)ethyl]-7-(2-methylbutan-2-yl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one, 4-[2-(4-fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
| Molecular Formula | C23H27FN2OS2 |
|---|---|
| Molecular Weight | 430.15 g/mol |
| LogP | 6.04349 |
| Topological Polar Surface Area | 37.79 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 430.15488 |
| Heavy Atoms | 29 |
| Complexity | 1154.5651 |
Chemical Identifiers
| CAS Number | 554438-86-7 |
|---|---|
| SMILES | CCC(C)(C)C1CCC2=C(C1)SC3=C2C(=O)N(C(=S)N3)CCC4=CC=C(C=C4)F |
Product Overview
4-[2-(4-Fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one (CAS 554438-86-7), with molecular formula C23H27FN2OS2 and molecular weight 430.15 g/mol. IUPAC: 3-[2-(4-fluorophenyl)ethyl]-7-(2-methylbutan-2-yl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
Chemical Property Profile of 4-[2-(4-Fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
Property Insights of 4-[2-(4-Fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
The XLogP value of 6.04349 indicates that 4-[2-(4-Fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 37.79 Ų, 4-[2-(4-Fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-[2-(4-Fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-[2-(4-Fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one?
The CAS number of 4-[2-(4-Fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one is 554438-86-7.
What is the molecular formula of 4-[2-(4-Fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one?
The molecular formula of 4-[2-(4-Fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one is C23H27FN2OS2.
What is the molecular weight of 4-[2-(4-Fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one?
The molecular weight of 4-[2-(4-Fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one is 430.15 g/mol.
Where can I buy 4-[2-(4-Fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one?
You can request a quote for 4-[2-(4-Fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-[2-(4-Fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one?
Yes, KEHONG BIO provides custom synthesis services for 4-[2-(4-Fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.