ethyl 2-({4-nitro-3-methylbenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
TL;DR: ethyl 2-({4-nitro-3-methylbenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 354542-13-5) is a chemical compound with molecular formula C20H22N2O5S and molecular weight 402.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: ethyl 2-({4-nitro-3-methylbenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, ethyl 6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, ethyl 6-methyl-2-[(3-methyl-4-nitrophenyl)carbonylamino]-4,5,6,7-tetrahydroben zo[b]thiophene-3-carboxylate, ethyl 6-methyl-2-{[(3-methyl-4-nitrophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
| Molecular Formula | C20H22N2O5S |
|---|---|
| Molecular Weight | 402.12 g/mol |
| LogP | 4.51852 |
| Topological Polar Surface Area | 98.54 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 402.12494 |
| Heavy Atoms | 28 |
| Complexity | 950.313 |
Chemical Identifiers
| CAS Number | 354542-13-5 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)C3=CC(=C(C=C3)[N+](=O)[O-])C |
Product Overview
ethyl 2-({4-nitro-3-methylbenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 354542-13-5), with molecular formula C20H22N2O5S and molecular weight 402.12 g/mol. IUPAC: ethyl 6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of ethyl 2-({4-nitro-3-methylbenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Property Insights of ethyl 2-({4-nitro-3-methylbenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
The XLogP value of 4.51852 indicates that ethyl 2-({4-nitro-3-methylbenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-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 ethyl 2-({4-nitro-3-methylbenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate. Following Lipinski's Rule of Five, ethyl 2-({4-nitro-3-methylbenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has 1 hydrogen bond donor(s) and 6 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 2-({4-nitro-3-methylbenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The CAS number of ethyl 2-({4-nitro-3-methylbenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 354542-13-5.
What is the molecular formula of ethyl 2-({4-nitro-3-methylbenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular formula of ethyl 2-({4-nitro-3-methylbenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C20H22N2O5S.
What is the molecular weight of ethyl 2-({4-nitro-3-methylbenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular weight of ethyl 2-({4-nitro-3-methylbenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 402.12 g/mol.
Where can I buy ethyl 2-({4-nitro-3-methylbenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
You can request a quote for ethyl 2-({4-nitro-3-methylbenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 2-({4-nitro-3-methylbenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 2-({4-nitro-3-methylbenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.