![Methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio)acetylamino]benzoate structure](/static/products/4887/488733-30-8.webp)
Methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio)acetylamino]benzoate
TL;DR: Methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio)acetylamino]benzoate (CAS 488733-30-8) is a chemical compound with molecular formula C25H21N3O4S2 and molecular weight 491.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]benzoate
Also Known As: Methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio)acetylamino]benzoate, methyl 2-({[(4-oxo-3-phenyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate, methyl 2-(2-((4-oxo-3-phenyl-4,5,6,7-tetrahydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)acetamido)benzoate, methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5- b]thiophen-2-ylthio)acetylamino]benzoate
| Molecular Formula | C25H21N3O4S2 |
|---|---|
| Molecular Weight | 491.10 g/mol |
| LogP | 4.4533 |
| Topological Polar Surface Area | 90.29 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 491.09735 |
| Heavy Atoms | 34 |
| Complexity | 1460.5449 |
Chemical Identifiers
| CAS Number | 488733-30-8 |
|---|---|
| SMILES | COC(=O)C1=CC=CC=C1NC(=O)CSC2=NC3=C(C4=C(S3)CCC4)C(=O)N2C5=CC=CC=C5 |
Product Overview
Methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio)acetylamino]benzoate (CAS 488733-30-8), with molecular formula C25H21N3O4S2 and molecular weight 491.10 g/mol. IUPAC: methyl 2-[[2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of Methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio)acetylamino]benzoate
Property Insights of Methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio)acetylamino]benzoate
The XLogP value of 4.4533 indicates that Methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio)acetylamino]benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 90.29 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio)acetylamino]benzoate. Following Lipinski's Rule of Five, Methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio)acetylamino]benzoate has 1 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 Methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio)acetylamino]benzoate?
The CAS number of Methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio)acetylamino]benzoate is 488733-30-8.
What is the molecular formula of Methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio)acetylamino]benzoate?
The molecular formula of Methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio)acetylamino]benzoate is C25H21N3O4S2.
What is the molecular weight of Methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio)acetylamino]benzoate?
The molecular weight of Methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio)acetylamino]benzoate is 491.10 g/mol.
Where can I buy Methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio)acetylamino]benzoate?
You can request a quote for Methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio)acetylamino]benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio)acetylamino]benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-[2-(4-oxo-3-phenyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio)acetylamino]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.