ChemDiv1_008992
TL;DR: ChemDiv1_008992 (CAS 111853-34-0) is a chemical compound with molecular formula C18H18N4O5S and molecular weight 402.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Also Known As: ChemDiv1_008992, BIM-0029574.P001, ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate, ethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate, ethyl 6-((2-amino-2-oxoethyl)thio)-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
| Molecular Formula | C18H18N4O5S |
|---|---|
| Molecular Weight | 402.10 g/mol |
| LogP | 2.07238 |
| Topological Polar Surface Area | 148.35 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 402.0998 |
| Heavy Atoms | 28 |
| Complexity | 932.1488 |
Chemical Identifiers
| CAS Number | 111853-34-0 |
|---|---|
| SMILES | CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C#N)SCC(=O)N)C |
Product Overview
ChemDiv1_008992 (CAS 111853-34-0), with molecular formula C18H18N4O5S and molecular weight 402.10 g/mol. IUPAC: ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.
Chemical Property Profile of ChemDiv1_008992
Property Insights of ChemDiv1_008992
The XLogP value of 2.07238 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv1_008992. The TPSA of 148.35 Ų indicates high polarity, suggesting ChemDiv1_008992 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ChemDiv1_008992 has 2 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 ChemDiv1_008992?
The CAS number of ChemDiv1_008992 is 111853-34-0.
What is the molecular formula of ChemDiv1_008992?
The molecular formula of ChemDiv1_008992 is C18H18N4O5S.
What is the molecular weight of ChemDiv1_008992?
The molecular weight of ChemDiv1_008992 is 402.10 g/mol.
Where can I buy ChemDiv1_008992?
You can request a quote for ChemDiv1_008992 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_008992?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_008992 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.