ChemDiv2_000791
TL;DR: ChemDiv2_000791 (CAS 330819-98-2) is a chemical compound with molecular formula C16H18N4O4S2 and molecular weight 394.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[(4,4-dimethyl-16-oxo-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-14-yl)sulfanyl]acetate
Also Known As: ChemDiv2_000791, BAS 00289312, ethyl [(7,7-dimethyl-5-oxo-1,6,7,9-tetrahydro-5H-pyrano[4',3':4,5]thieno[2,3-d][1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate, ethyl 2-((7,7-dimethyl-5-oxo-5,6,7,9-tetrahydro-1H-pyrano[4',3':4,5]thieno[2,3-d][1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)acetate, ETHYL 2-[(7,7-DIMETHYL-5-OXO-1,6,7,9-TETRAHYDRO-5H-PYRANO[4',3':4,5]THIENO[2,3-D][1,2,4]TRIAZOLO[4,3-A]PYRIMIDIN-3-YL)SULFANYL]ACETATE
| Molecular Formula | C16H18N4O4S2 |
|---|---|
| Molecular Weight | 394.08 g/mol |
| LogP | 2.1388 |
| Topological Polar Surface Area | 98.58 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 394.07693 |
| Heavy Atoms | 26 |
| Complexity | 1065.7429 |
Chemical Identifiers
| CAS Number | 330819-98-2 |
|---|---|
| SMILES | CCOC(=O)CSC1=NNC2=NC3=C(C4=C(S3)COC(C4)(C)C)C(=O)N21 |
Product Overview
ChemDiv2_000791 (CAS 330819-98-2), with molecular formula C16H18N4O4S2 and molecular weight 394.08 g/mol. IUPAC: ethyl 2-[(4,4-dimethyl-16-oxo-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-14-yl)sulfanyl]acetate.
Chemical Property Profile of ChemDiv2_000791
Property Insights of ChemDiv2_000791
The XLogP value of 2.1388 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv2_000791. The TPSA of 98.58 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv2_000791. Following Lipinski's Rule of Five, ChemDiv2_000791 has 1 hydrogen bond donor(s) and 8 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_000791?
The CAS number of ChemDiv2_000791 is 330819-98-2.
What is the molecular formula of ChemDiv2_000791?
The molecular formula of ChemDiv2_000791 is C16H18N4O4S2.
What is the molecular weight of ChemDiv2_000791?
The molecular weight of ChemDiv2_000791 is 394.08 g/mol.
Where can I buy ChemDiv2_000791?
You can request a quote for ChemDiv2_000791 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv2_000791?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv2_000791 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.