(4-chloro-3-nitro-phenyl)carbamoylmethyl 3-chloro-6-fluoro-benzothiophene-2-carboxylate
TL;DR: (4-chloro-3-nitro-phenyl)carbamoylmethyl 3-chloro-6-fluoro-benzothiophene-2-carboxylate (CAS 587835-36-7) is a chemical compound with molecular formula C17H9Cl2FN2O5S and molecular weight 441.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
Also Known As: (4-chloro-3-nitro-phenyl)carbamoylmethyl 3-chloro-6-fluoro-benzothiophene-2-carboxylate, [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate, 2-[(4-Chloro-3-nitrophenyl)amino]-2-oxoethyl 3-chloro-6-fluoro-1-benzo[b]thiophene-2-carboxylate, Benzo[b]thiophene-2-carboxylic acid, 3-chloro-6-fluoro-, 2-[(4-chloro-3-nitrophenyl)amino]-2-oxoethyl ester (9CI)
| Molecular Formula | C17H9Cl2FN2O5S |
|---|---|
| Molecular Weight | 441.96 g/mol |
| LogP | 5.0509 |
| Topological Polar Surface Area | 98.54 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 441.95932 |
| Heavy Atoms | 28 |
| Complexity | 1118.366 |
Chemical Identifiers
| CAS Number | 587835-36-7 |
|---|---|
| SMILES | C1=CC(=C(C=C1NC(=O)COC(=O)C2=C(C3=C(S2)C=C(C=C3)F)Cl)[N+](=O)[O-])Cl |
Product Overview
(4-chloro-3-nitro-phenyl)carbamoylmethyl 3-chloro-6-fluoro-benzothiophene-2-carboxylate (CAS 587835-36-7), with molecular formula C17H9Cl2FN2O5S and molecular weight 441.96 g/mol. IUPAC: [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
Chemical Property Profile of (4-chloro-3-nitro-phenyl)carbamoylmethyl 3-chloro-6-fluoro-benzothiophene-2-carboxylate
Property Insights of (4-chloro-3-nitro-phenyl)carbamoylmethyl 3-chloro-6-fluoro-benzothiophene-2-carboxylate
The XLogP value of 5.0509 indicates that (4-chloro-3-nitro-phenyl)carbamoylmethyl 3-chloro-6-fluoro-benzothiophene-2-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 98.54 Ų falls within the moderate polarity range, balancing permeability and solubility for (4-chloro-3-nitro-phenyl)carbamoylmethyl 3-chloro-6-fluoro-benzothiophene-2-carboxylate. Following Lipinski's Rule of Five, (4-chloro-3-nitro-phenyl)carbamoylmethyl 3-chloro-6-fluoro-benzothiophene-2-carboxylate has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (4-chloro-3-nitro-phenyl)carbamoylmethyl 3-chloro-6-fluoro-benzothiophene-2-carboxylate?
The CAS number of (4-chloro-3-nitro-phenyl)carbamoylmethyl 3-chloro-6-fluoro-benzothiophene-2-carboxylate is 587835-36-7.
What is the molecular formula of (4-chloro-3-nitro-phenyl)carbamoylmethyl 3-chloro-6-fluoro-benzothiophene-2-carboxylate?
The molecular formula of (4-chloro-3-nitro-phenyl)carbamoylmethyl 3-chloro-6-fluoro-benzothiophene-2-carboxylate is C17H9Cl2FN2O5S.
What is the molecular weight of (4-chloro-3-nitro-phenyl)carbamoylmethyl 3-chloro-6-fluoro-benzothiophene-2-carboxylate?
The molecular weight of (4-chloro-3-nitro-phenyl)carbamoylmethyl 3-chloro-6-fluoro-benzothiophene-2-carboxylate is 441.96 g/mol.
Where can I buy (4-chloro-3-nitro-phenyl)carbamoylmethyl 3-chloro-6-fluoro-benzothiophene-2-carboxylate?
You can request a quote for (4-chloro-3-nitro-phenyl)carbamoylmethyl 3-chloro-6-fluoro-benzothiophene-2-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (4-chloro-3-nitro-phenyl)carbamoylmethyl 3-chloro-6-fluoro-benzothiophene-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for (4-chloro-3-nitro-phenyl)carbamoylmethyl 3-chloro-6-fluoro-benzothiophene-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.