ChemDiv2_000830
TL;DR: ChemDiv2_000830 (CAS 459416-33-2) is a chemical compound with molecular formula C15H18N2O3S and molecular weight 306.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanoate
Also Known As: ChemDiv2_000830, BAS 03542934, ethyl 2-(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-3-yl)butanoate, 2-(4-Oxo-6,7-dihydro-4H,5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-3-yl)-butyric acid ethyl ester, ethyl 2-(1-oxo-7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-d]pyrimidin-2-yl)butanoate
| Molecular Formula | C15H18N2O3S |
|---|---|
| Molecular Weight | 306.10 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 87.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 306.10382 |
| Heavy Atoms | 21 |
| Complexity | 468.0 |
Chemical Identifiers
| CAS Number | 459416-33-2 |
|---|---|
| SMILES | CCC(C(=O)OCC)N1C=NC2=C(C1=O)C3=C(S2)CCC3 |
| InChIKey | HDDABMXTYMTVMD-UHFFFAOYSA-N |
Product Overview
ChemDiv2_000830 (CAS 459416-33-2), with molecular formula C15H18N2O3S and molecular weight 306.10 g/mol. IUPAC: ethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanoate.
Chemical Property Profile of ChemDiv2_000830
Property Insights of ChemDiv2_000830
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv2_000830. The TPSA of 87.2 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv2_000830. Following Lipinski's Rule of Five, ChemDiv2_000830 has 0 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 ChemDiv2_000830?
The CAS number of ChemDiv2_000830 is 459416-33-2.
What is the molecular formula of ChemDiv2_000830?
The molecular formula of ChemDiv2_000830 is C15H18N2O3S.
What is the molecular weight of ChemDiv2_000830?
The molecular weight of ChemDiv2_000830 is 306.10 g/mol.
Where can I buy ChemDiv2_000830?
You can request a quote for ChemDiv2_000830 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv2_000830?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv2_000830 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.