![2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid structure](/static/products/852/852956-33-3.png)
2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid
TL;DR: 2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid (CAS 852956-33-3) is a chemical compound with molecular formula C13H11N3O3S and molecular weight 289.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid
Also Known As: 2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid, AB00735677-01, (7,9-dimethyl-4-oxopyrido[3',2':4,5]thieno[3,2-d]pyrimidin-3(4H)-yl)acetic acid, 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid, 2-(7,9-Dimethyl-4-oxopyrido[3',2':4,5]thieno[3,2-d]pyrimidin-3(4H)-yl)acetic acid
| Molecular Formula | C13H11N3O3S |
|---|---|
| Molecular Weight | 289.05 g/mol |
| LogP | 1.70764 |
| Topological Polar Surface Area | 85.08 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 289.05212 |
| Heavy Atoms | 20 |
| Complexity | 910.4919 |
Chemical Identifiers
| CAS Number | 852956-33-3 |
|---|---|
| SMILES | CC1=CC(=NC2=C1C3=C(S2)C(=O)N(C=N3)CC(=O)O)C |
Product Overview
2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid (CAS 852956-33-3), with molecular formula C13H11N3O3S and molecular weight 289.05 g/mol. IUPAC: 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid.
Chemical Property Profile of 2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid
Property Insights of 2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid
The XLogP value of 1.70764 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid. The TPSA of 85.08 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid. Following Lipinski's Rule of Five, 2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid 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 2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid?
The CAS number of 2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid is 852956-33-3.
What is the molecular formula of 2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid?
The molecular formula of 2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid is C13H11N3O3S.
What is the molecular weight of 2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid?
The molecular weight of 2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid is 289.05 g/mol.
Where can I buy 2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid?
You can request a quote for 2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.