ChemDiv1_003498
TL;DR: ChemDiv1_003498 (CAS 314042-05-2) is a chemical compound with molecular formula C20H20N2O4S2 and molecular weight 416.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[(12,12-dimethyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
Also Known As: ChemDiv1_003498, BIM-0017231.P001, methyl 2-((6,6-dimethyl-4-oxo-3-phenyl-4,5,6,8-tetrahydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)thio)acetate, methyl [(6,6-dimethyl-4-oxo-3-phenyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate, METHYL 2-[(6,6-DIMETHYL-4-OXO-3-PHENYL-3,5,6,8-TETRAHYDRO-4H-PYRANO[4',3':4,5]THIENO[2,3-D]PYRIMIDIN-2-YL)SULFANYL]ACETATE
| Molecular Formula | C20H20N2O4S2 |
|---|---|
| Molecular Weight | 416.09 g/mol |
| LogP | 3.5636 |
| Topological Polar Surface Area | 70.42 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 416.08646 |
| Heavy Atoms | 28 |
| Complexity | 1102.8314 |
Chemical Identifiers
| CAS Number | 314042-05-2 |
|---|---|
| SMILES | CC1(CC2=C(CO1)SC3=C2C(=O)N(C(=N3)SCC(=O)OC)C4=CC=CC=C4)C |
Product Overview
ChemDiv1_003498 (CAS 314042-05-2), with molecular formula C20H20N2O4S2 and molecular weight 416.09 g/mol. IUPAC: methyl 2-[(12,12-dimethyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate.
Chemical Property Profile of ChemDiv1_003498
Property Insights of ChemDiv1_003498
The XLogP value of 3.5636 indicates that ChemDiv1_003498 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.42 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_003498. Following Lipinski's Rule of Five, ChemDiv1_003498 has 0 hydrogen bond donor(s) and 7 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 ChemDiv1_003498?
The CAS number of ChemDiv1_003498 is 314042-05-2.
What is the molecular formula of ChemDiv1_003498?
The molecular formula of ChemDiv1_003498 is C20H20N2O4S2.
What is the molecular weight of ChemDiv1_003498?
The molecular weight of ChemDiv1_003498 is 416.09 g/mol.
Where can I buy ChemDiv1_003498?
You can request a quote for ChemDiv1_003498 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_003498?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_003498 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.