![1-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one structure](/static/products/488/488804-39-3.png)
1-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
TL;DR: 1-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one (CAS 488804-39-3) is a chemical compound with molecular formula C20H18N4O3S2 and molecular weight 426.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-7-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
Also Known As: 1-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one, 1-((benzo[d][1,3]dioxol-5-ylmethyl)thio)-4-methyl-6,7,8,9-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
| Molecular Formula | C20H18N4O3S2 |
|---|---|
| Molecular Weight | 426.08 g/mol |
| LogP | 3.5425 |
| Topological Polar Surface Area | 70.65 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 426.08203 |
| Heavy Atoms | 29 |
| Complexity | 1337.4852 |
Chemical Identifiers
| CAS Number | 488804-39-3 |
|---|---|
| SMILES | CN1C(=O)C2=C(N3C1=NN=C3SCC4=CC5=C(C=C4)OCO5)SC6=C2CCCC6 |
Product Overview
1-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one (CAS 488804-39-3), with molecular formula C20H18N4O3S2 and molecular weight 426.08 g/mol. IUPAC: 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-7-methyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
Chemical Property Profile of 1-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
Property Insights of 1-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
The XLogP value of 3.5425 indicates that 1-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.65 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one. Following Lipinski's Rule of Five, 1-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one has 0 hydrogen bond donor(s) and 7 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-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one?
The CAS number of 1-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one is 488804-39-3.
What is the molecular formula of 1-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one?
The molecular formula of 1-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one is C20H18N4O3S2.
What is the molecular weight of 1-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one?
The molecular weight of 1-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one is 426.08 g/mol.
Where can I buy 1-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one?
You can request a quote for 1-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one?
Yes, KEHONG BIO provides custom synthesis services for 1-[(1,3-benzodioxol-5-ylmethyl)sulfanyl]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.