![4-[2-(3,4-Dimethoxyphenyl)ethyl]-11-methyl-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/5887/588715-20-2.webp)
4-[2-(3,4-Dimethoxyphenyl)ethyl]-11-methyl-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-(3,4-Dimethoxyphenyl)ethyl]-11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one (CAS 588715-20-2) is a chemical compound with molecular formula C21H24N2O3S2 and molecular weight 416.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Also Known As: 4-[2-(3,4-Dimethoxyphenyl)ethyl]-11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one, 3-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-mercapto-7-methyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one, 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one, 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-sulfanyl-3,5,6,7,8-pentahydrobenzo [b]thiopheno[2,3-d]pyrimidin-4-one
| Molecular Formula | C21H24N2O3S2 |
|---|---|
| Molecular Weight | 416.12 g/mol |
| LogP | 4.50529 |
| Topological Polar Surface Area | 56.25 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 416.12283 |
| Heavy Atoms | 28 |
| Complexity | 1142.9838 |
Chemical Identifiers
| CAS Number | 588715-20-2 |
|---|---|
| SMILES | CC1CCC2=C(C1)SC3=C2C(=O)N(C(=S)N3)CCC4=CC(=C(C=C4)OC)OC |
Product Overview
4-[2-(3,4-Dimethoxyphenyl)ethyl]-11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one (CAS 588715-20-2), with molecular formula C21H24N2O3S2 and molecular weight 416.12 g/mol. IUPAC: 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
Chemical Property Profile of 4-[2-(3,4-Dimethoxyphenyl)ethyl]-11-methyl-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-(3,4-Dimethoxyphenyl)ethyl]-11-methyl-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 4.50529 indicates that 4-[2-(3,4-Dimethoxyphenyl)ethyl]-11-methyl-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 56.25 Ų, 4-[2-(3,4-Dimethoxyphenyl)ethyl]-11-methyl-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-(3,4-Dimethoxyphenyl)ethyl]-11-methyl-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 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 4-[2-(3,4-Dimethoxyphenyl)ethyl]-11-methyl-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-(3,4-Dimethoxyphenyl)ethyl]-11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one is 588715-20-2.
What is the molecular formula of 4-[2-(3,4-Dimethoxyphenyl)ethyl]-11-methyl-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-(3,4-Dimethoxyphenyl)ethyl]-11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one is C21H24N2O3S2.
What is the molecular weight of 4-[2-(3,4-Dimethoxyphenyl)ethyl]-11-methyl-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-(3,4-Dimethoxyphenyl)ethyl]-11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one is 416.12 g/mol.
Where can I buy 4-[2-(3,4-Dimethoxyphenyl)ethyl]-11-methyl-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-(3,4-Dimethoxyphenyl)ethyl]-11-methyl-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-(3,4-Dimethoxyphenyl)ethyl]-11-methyl-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-(3,4-Dimethoxyphenyl)ethyl]-11-methyl-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.