![methyl 2-[2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophe n-2-ylthio)acetylamino]benzoate structure](/static/products/494/494825-81-9.png)
methyl 2-[2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophe n-2-ylthio)acetylamino]benzoate
TL;DR: methyl 2-[2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophe n-2-ylthio)acetylamino]benzoate (CAS 494825-81-9) is a chemical compound with molecular formula C19H17N3O4S2 and molecular weight 415.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[2-[(12-oxo-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-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophe n-2-ylthio)acetylamino]benzoate, methyl 2-({[(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate
| Molecular Formula | C19H17N3O4S2 |
|---|---|
| Molecular Weight | 415.07 g/mol |
| LogP | 2.9907 |
| Topological Polar Surface Area | 101.15 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 415.06604 |
| Heavy Atoms | 28 |
| Complexity | 1135.8994 |
Chemical Identifiers
| CAS Number | 494825-81-9 |
|---|---|
| SMILES | COC(=O)C1=CC=CC=C1NC(=O)CSC2=NC3=C(C4=C(S3)CCC4)C(=O)N2 |
Product Overview
methyl 2-[2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophe n-2-ylthio)acetylamino]benzoate (CAS 494825-81-9), with molecular formula C19H17N3O4S2 and molecular weight 415.07 g/mol. IUPAC: methyl 2-[[2-[(12-oxo-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-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophe n-2-ylthio)acetylamino]benzoate
Property Insights of methyl 2-[2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophe n-2-ylthio)acetylamino]benzoate
The XLogP value of 2.9907 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 2-[2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophe n-2-ylthio)acetylamino]benzoate. The TPSA of 101.15 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-[2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophe n-2-ylthio)acetylamino]benzoate. Following Lipinski's Rule of Five, methyl 2-[2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophe n-2-ylthio)acetylamino]benzoate has 2 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-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophe n-2-ylthio)acetylamino]benzoate?
The CAS number of methyl 2-[2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophe n-2-ylthio)acetylamino]benzoate is 494825-81-9.
What is the molecular formula of methyl 2-[2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophe n-2-ylthio)acetylamino]benzoate?
The molecular formula of methyl 2-[2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophe n-2-ylthio)acetylamino]benzoate is C19H17N3O4S2.
What is the molecular weight of methyl 2-[2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophe n-2-ylthio)acetylamino]benzoate?
The molecular weight of methyl 2-[2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophe n-2-ylthio)acetylamino]benzoate is 415.07 g/mol.
Where can I buy methyl 2-[2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophe n-2-ylthio)acetylamino]benzoate?
You can request a quote for methyl 2-[2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophe n-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-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophe n-2-ylthio)acetylamino]benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-[2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophe n-2-ylthio)acetylamino]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.