![2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid structure](/static/products/3075/307513-55-9.webp)
2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid
TL;DR: 2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid (CAS 307513-55-9) is a chemical compound with molecular formula C19H17N3O3S2 and molecular weight 399.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzoic acid
Also Known As: 2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid, 2-{[(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylthio)acetyl]amino}benzoic acid, 2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzoic acid, 2-(2-((5,6,7,8-TETRAHYDROBENZO[4,5]THIENO[2,3-D]PYRIMIDIN-4-YL)THIO)ACETAMIDO)BENZOIC ACID, 2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoicacid
| Molecular Formula | C19H17N3O3S2 |
|---|---|
| Molecular Weight | 399.07 g/mol |
| LogP | 3.9991 |
| Topological Polar Surface Area | 92.18 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 399.07114 |
| Heavy Atoms | 27 |
| Complexity | 1032.2118 |
Chemical Identifiers
| CAS Number | 307513-55-9 |
|---|---|
| SMILES | C1CCC2=C(C1)C3=C(S2)N=CN=C3SCC(=O)NC4=CC=CC=C4C(=O)O |
Product Overview
2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid (CAS 307513-55-9), with molecular formula C19H17N3O3S2 and molecular weight 399.07 g/mol. IUPAC: 2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzoic acid.
Chemical Property Profile of 2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid
Property Insights of 2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid
The XLogP value of 3.9991 indicates that 2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 92.18 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid. Following Lipinski's Rule of Five, 2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}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 2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid?
The CAS number of 2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid is 307513-55-9.
What is the molecular formula of 2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid?
The molecular formula of 2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid is C19H17N3O3S2.
What is the molecular weight of 2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid?
The molecular weight of 2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid is 399.07 g/mol.
Where can I buy 2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid?
You can request a quote for 2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}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 2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.