Ethyl 5-(4-acetylbenzamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate
TL;DR: Ethyl 5-(4-acetylbenzamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate (CAS 681159-07-9) is a chemical compound with molecular formula C18H16N2O4S2 and molecular weight 388.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 5-[(4-acetylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
Also Known As: ethyl 5-(4-acetylbenzamido)-4-(cyanosulfanyl)-3-methylthiophene-2-carboxylate, F0536-0401, ethyl 5-(4-acetylbenzamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate, ethyl 5-[(4-acetylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
| Molecular Formula | C18H16N2O4S2 |
|---|---|
| Molecular Weight | 388.06 g/mol |
| LogP | 4.2613 |
| Topological Polar Surface Area | 96.26 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 388.05515 |
| Heavy Atoms | 26 |
| Complexity | 895.15027 |
Chemical Identifiers
| CAS Number | 681159-07-9 |
|---|---|
| SMILES | CCOC(=O)C1=C(C(=C(S1)NC(=O)C2=CC=C(C=C2)C(=O)C)SC#N)C |
Product Overview
Ethyl 5-(4-acetylbenzamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate (CAS 681159-07-9), with molecular formula C18H16N2O4S2 and molecular weight 388.06 g/mol. IUPAC: ethyl 5-[(4-acetylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate.
Chemical Property Profile of Ethyl 5-(4-acetylbenzamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate
Property Insights of Ethyl 5-(4-acetylbenzamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate
The XLogP value of 4.2613 indicates that Ethyl 5-(4-acetylbenzamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 96.26 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 5-(4-acetylbenzamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate. Following Lipinski's Rule of Five, Ethyl 5-(4-acetylbenzamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate has 1 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 Ethyl 5-(4-acetylbenzamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The CAS number of Ethyl 5-(4-acetylbenzamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate is 681159-07-9.
What is the molecular formula of Ethyl 5-(4-acetylbenzamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The molecular formula of Ethyl 5-(4-acetylbenzamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate is C18H16N2O4S2.
What is the molecular weight of Ethyl 5-(4-acetylbenzamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The molecular weight of Ethyl 5-(4-acetylbenzamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate is 388.06 g/mol.
Where can I buy Ethyl 5-(4-acetylbenzamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate?
You can request a quote for Ethyl 5-(4-acetylbenzamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 5-(4-acetylbenzamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 5-(4-acetylbenzamido)-3-methyl-4-thiocyanatothiophene-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.