ChemDiv3_012531
TL;DR: ChemDiv3_012531 (CAS 1217652-04-4) is a chemical compound with molecular formula C20H20N2O3S and molecular weight 368.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
Also Known As: ChemDiv3_012531, ethyl 2-methyl-3-phenyl-4-thioxo-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-11-carboxylate, ethyl 9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-triene-13-carboxylate, ethyl 9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate, ethyl 9-methyl-10-phenyl-11-thioxo-8-oxa-10,12-diazatricyclo[7,3,1,0 2,7]trideca-2(7),3,5-trien-13-carboxylate
| Molecular Formula | C20H20N2O3S |
|---|---|
| Molecular Weight | 368.12 g/mol |
| LogP | 3.4103 |
| Topological Polar Surface Area | 50.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 368.11948 |
| Heavy Atoms | 26 |
| Complexity | 857.1446 |
Chemical Identifiers
| CAS Number | 1217652-04-4 |
|---|---|
| SMILES | CCOC(=O)C1C2C3=CC=CC=C3OC1(N(C(=S)N2)C4=CC=CC=C4)C |
Product Overview
ChemDiv3_012531 (CAS 1217652-04-4), with molecular formula C20H20N2O3S and molecular weight 368.12 g/mol. IUPAC: ethyl 9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate.
Chemical Property Profile of ChemDiv3_012531
Property Insights of ChemDiv3_012531
The XLogP value of 3.4103 indicates that ChemDiv3_012531 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.8 Ų, ChemDiv3_012531 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ChemDiv3_012531 has 1 hydrogen bond donor(s) and 4 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 ChemDiv3_012531?
The CAS number of ChemDiv3_012531 is 1217652-04-4.
What is the molecular formula of ChemDiv3_012531?
The molecular formula of ChemDiv3_012531 is C20H20N2O3S.
What is the molecular weight of ChemDiv3_012531?
The molecular weight of ChemDiv3_012531 is 368.12 g/mol.
Where can I buy ChemDiv3_012531?
You can request a quote for ChemDiv3_012531 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv3_012531?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv3_012531 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.