ChemDiv1_005495
TL;DR: ChemDiv1_005495 (CAS 336176-76-2) is a chemical compound with molecular formula C17H16N4OS4 and molecular weight 420.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
Also Known As: ChemDiv1_005495, BAS 01095171, 1-(4,4-dimethyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone, 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone, 1-(4,4-dimethyl-1-thioxo(4,5-dihydro-1,2-dithioleno[5,4-c]quinolin-5-yl))-2-(4 -methyl(1,2,4-triazol-3-ylthio))ethan-1-one
| Molecular Formula | C17H16N4OS4 |
|---|---|
| Molecular Weight | 420.02 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 159.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 420.0207 |
| Heavy Atoms | 26 |
| Complexity | 653.0 |
Chemical Identifiers
| CAS Number | 336176-76-2 |
|---|---|
| SMILES | CC1(C2=C(C3=CC=CC=C3N1C(=O)CSC4=NN=CN4C)C(=S)SS2)C |
| InChIKey | AVLSKNFHDVLHHI-UHFFFAOYSA-N |
Product Overview
ChemDiv1_005495 (CAS 336176-76-2), with molecular formula C17H16N4OS4 and molecular weight 420.02 g/mol. IUPAC: 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
Chemical Property Profile of ChemDiv1_005495
Property Insights of ChemDiv1_005495
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv1_005495. The TPSA of 159.0 Ų indicates high polarity, suggesting ChemDiv1_005495 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ChemDiv1_005495 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_005495?
The CAS number of ChemDiv1_005495 is 336176-76-2.
What is the molecular formula of ChemDiv1_005495?
The molecular formula of ChemDiv1_005495 is C17H16N4OS4.
What is the molecular weight of ChemDiv1_005495?
The molecular weight of ChemDiv1_005495 is 420.02 g/mol.
Where can I buy ChemDiv1_005495?
You can request a quote for ChemDiv1_005495 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_005495?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_005495 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.