![methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate structure](/static/products/5446/544697-80-5.webp)
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
TL;DR: methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CAS 544697-80-5) 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.
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
Also Known As: methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate, methyl 2-({3-nitro-2-methylbenzoyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate, methyl 2-[(2-methyl-3-nitrophenyl)carbonylamino]-4,5,6,7,8,9-hexahydrocyclooct a[1,2-b]thiophene-3-carboxylate, methyl 2-{[(2-methyl-3-nitrophenyl)carbonyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
| Molecular Formula | C20H22N2O5S |
|---|---|
| Molecular Weight | 402.12 g/mol |
| LogP | 4.66262 |
| Topological Polar Surface Area | 98.54 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 402.12494 |
| Heavy Atoms | 28 |
| Complexity | 934.91754 |
Chemical Identifiers
| CAS Number | 544697-80-5 |
|---|---|
| SMILES | CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NC2=C(C3=C(S2)CCCCCC3)C(=O)OC |
Product Overview
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CAS 544697-80-5), with molecular formula C20H22N2O5S and molecular weight 402.12 g/mol. IUPAC: methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
Chemical Property Profile of methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
Property Insights of methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
The XLogP value of 4.66262 indicates that methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-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 methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate. Following Lipinski's Rule of Five, methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-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 methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The CAS number of methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is 544697-80-5.
What is the molecular formula of methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The molecular formula of methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is C20H22N2O5S.
What is the molecular weight of methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The molecular weight of methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is 402.12 g/mol.
Where can I buy methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
You can request a quote for methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.