![4-[2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]benzoic acid structure](/static/products/853/853724-58-0.png)
4-[2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]benzoic acid
TL;DR: 4-[2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]benzoic acid (CAS 853724-58-0) is a chemical compound with molecular formula C20H19N3O4S2 and molecular weight 429.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
Also Known As: 4-[2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]benzoic acid, 4-[[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid, 4-[2-(3-methyl-4-oxo-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-2-y lthio)acetylamino]benzoic acid
| Molecular Formula | C20H19N3O4S2 |
|---|---|
| Molecular Weight | 429.08 g/mol |
| LogP | 3.3028 |
| Topological Polar Surface Area | 101.29 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 429.0817 |
| Heavy Atoms | 29 |
| Complexity | 1165.1685 |
Chemical Identifiers
| CAS Number | 853724-58-0 |
|---|---|
| SMILES | CN1C(=O)C2=C(N=C1SCC(=O)NC3=CC=C(C=C3)C(=O)O)SC4=C2CCCC4 |
Product Overview
4-[2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]benzoic acid (CAS 853724-58-0), with molecular formula C20H19N3O4S2 and molecular weight 429.08 g/mol. IUPAC: 4-[[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid.
Chemical Property Profile of 4-[2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]benzoic acid
Property Insights of 4-[2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]benzoic acid
The XLogP value of 3.3028 indicates that 4-[2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 101.29 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-[2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]benzoic acid. Following Lipinski's Rule of Five, 4-[2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]benzoic acid has 2 hydrogen bond donor(s) and 6 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-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]benzoic acid?
The CAS number of 4-[2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]benzoic acid is 853724-58-0.
What is the molecular formula of 4-[2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]benzoic acid?
The molecular formula of 4-[2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]benzoic acid is C20H19N3O4S2.
What is the molecular weight of 4-[2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]benzoic acid?
The molecular weight of 4-[2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]benzoic acid is 429.08 g/mol.
Where can I buy 4-[2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]benzoic acid?
You can request a quote for 4-[2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-[2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-[2-({4-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetamido]benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.