![3-(1,3-Benzodioxol-5-yl)-1,2,3,5,6,7-hexahydro-2-thioxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one structure](/static/products/5903/590355-71-8.webp)
3-(1,3-Benzodioxol-5-yl)-1,2,3,5,6,7-hexahydro-2-thioxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
TL;DR: 3-(1,3-Benzodioxol-5-yl)-1,2,3,5,6,7-hexahydro-2-thioxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one (CAS 590355-71-8) is a chemical compound with molecular formula C16H12N2O3S2 and molecular weight 344.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
11-(1,3-benzodioxol-5-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
Also Known As: 3-(1,3-Benzodioxol-5-yl)-1,2,3,5,6,7-hexahydro-2-thioxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, 3-(1,3-benzodioxol-5-yl)-2-sulfanyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, 11-(1,3-benzodioxol-5-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one, 3-(1,3-benzodioxol-5-yl)-2-mercapto-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, 3-(2H-1,3-Benzodioxol-5-yl)-2-sulfanylidene-1,2,3,5,6,7-hexahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
| Molecular Formula | C16H12N2O3S2 |
|---|---|
| Molecular Weight | 344.03 g/mol |
| LogP | 3.32719 |
| Topological Polar Surface Area | 56.25 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 344.02893 |
| Heavy Atoms | 23 |
| Complexity | 1077.3445 |
Chemical Identifiers
| CAS Number | 590355-71-8 |
|---|---|
| SMILES | C1CC2=C(C1)SC3=C2C(=O)N(C(=S)N3)C4=CC5=C(C=C4)OCO5 |
Product Overview
3-(1,3-Benzodioxol-5-yl)-1,2,3,5,6,7-hexahydro-2-thioxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one (CAS 590355-71-8), with molecular formula C16H12N2O3S2 and molecular weight 344.03 g/mol. IUPAC: 11-(1,3-benzodioxol-5-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.
Chemical Property Profile of 3-(1,3-Benzodioxol-5-yl)-1,2,3,5,6,7-hexahydro-2-thioxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
Property Insights of 3-(1,3-Benzodioxol-5-yl)-1,2,3,5,6,7-hexahydro-2-thioxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
The XLogP value of 3.32719 indicates that 3-(1,3-Benzodioxol-5-yl)-1,2,3,5,6,7-hexahydro-2-thioxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-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, 3-(1,3-Benzodioxol-5-yl)-1,2,3,5,6,7-hexahydro-2-thioxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(1,3-Benzodioxol-5-yl)-1,2,3,5,6,7-hexahydro-2-thioxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-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 3-(1,3-Benzodioxol-5-yl)-1,2,3,5,6,7-hexahydro-2-thioxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one?
The CAS number of 3-(1,3-Benzodioxol-5-yl)-1,2,3,5,6,7-hexahydro-2-thioxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one is 590355-71-8.
What is the molecular formula of 3-(1,3-Benzodioxol-5-yl)-1,2,3,5,6,7-hexahydro-2-thioxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one?
The molecular formula of 3-(1,3-Benzodioxol-5-yl)-1,2,3,5,6,7-hexahydro-2-thioxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one is C16H12N2O3S2.
What is the molecular weight of 3-(1,3-Benzodioxol-5-yl)-1,2,3,5,6,7-hexahydro-2-thioxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one?
The molecular weight of 3-(1,3-Benzodioxol-5-yl)-1,2,3,5,6,7-hexahydro-2-thioxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one is 344.03 g/mol.
Where can I buy 3-(1,3-Benzodioxol-5-yl)-1,2,3,5,6,7-hexahydro-2-thioxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one?
You can request a quote for 3-(1,3-Benzodioxol-5-yl)-1,2,3,5,6,7-hexahydro-2-thioxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(1,3-Benzodioxol-5-yl)-1,2,3,5,6,7-hexahydro-2-thioxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one?
Yes, KEHONG BIO provides custom synthesis services for 3-(1,3-Benzodioxol-5-yl)-1,2,3,5,6,7-hexahydro-2-thioxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.