ChemDiv2_000479
TL;DR: ChemDiv2_000479 (CAS 329059-62-3) is a chemical compound with molecular formula C13H14N2O3S and molecular weight 278.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
Also Known As: ChemDiv2_000479, Ethyl 3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxylate, ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate, ETHYL 4-METHYL-2-OXO-6-THIA-1,8-DIAZATRICYCLO[7.3.0.0(3),?]DODECA-3(7),4,8-TRIENE-5-CARBOXYLATE, ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0(3),]dodeca-3(7),4,8-triene-5-carboxylate
| Molecular Formula | C13H14N2O3S |
|---|---|
| Molecular Weight | 278.07 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 87.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 278.0725 |
| Heavy Atoms | 19 |
| Complexity | 451.0 |
Chemical Identifiers
| CAS Number | 329059-62-3 |
|---|---|
| SMILES | CCOC(=O)C1=C(C2=C(S1)N=C3CCCN3C2=O)C |
| InChIKey | NUYKMJOBLOJJPX-UHFFFAOYSA-N |
Product Overview
ChemDiv2_000479 (CAS 329059-62-3), with molecular formula C13H14N2O3S and molecular weight 278.07 g/mol. IUPAC: ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.
Chemical Property Profile of ChemDiv2_000479
Property Insights of ChemDiv2_000479
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv2_000479. The TPSA of 87.2 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv2_000479. Following Lipinski's Rule of Five, ChemDiv2_000479 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_000479?
The CAS number of ChemDiv2_000479 is 329059-62-3.
What is the molecular formula of ChemDiv2_000479?
The molecular formula of ChemDiv2_000479 is C13H14N2O3S.
What is the molecular weight of ChemDiv2_000479?
The molecular weight of ChemDiv2_000479 is 278.07 g/mol.
Where can I buy ChemDiv2_000479?
You can request a quote for ChemDiv2_000479 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv2_000479?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv2_000479 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.