compound 1 (PMID: 20080612)
TL;DR: compound 1 (PMID: 20080612) (CAS 301322-12-3) is a chemical compound with molecular formula C17H19NO4S and molecular weight 333.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-(furan-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Also Known As: Compound 1, tg3-95-1, BAS 00486818, compound 1 [PMID: 20080612], PMID20080612C1
| Molecular Formula | C17H19NO4S |
|---|---|
| Molecular Weight | 333.10 g/mol |
| LogP | 4.7 |
| Topological Polar Surface Area | 96.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 333.1035 |
| Heavy Atoms | 23 |
| Complexity | 444.0 |
Chemical Identifiers
| CAS Number | 301322-12-3 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)C3=CC=CO3 |
| InChIKey | SCIMXCMXGZZKTB-UHFFFAOYSA-N |
Product Overview
compound 1 (PMID: 20080612) (CAS 301322-12-3), with molecular formula C17H19NO4S and molecular weight 333.10 g/mol. IUPAC: ethyl 2-(furan-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
Chemical Property Profile of compound 1 (PMID: 20080612)
Property Insights of compound 1 (PMID: 20080612)
The XLogP value of 4.7 indicates that compound 1 (PMID: 20080612) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 96.8 Ų falls within the moderate polarity range, balancing permeability and solubility for compound 1 (PMID: 20080612). Following Lipinski's Rule of Five, compound 1 (PMID: 20080612) has 1 hydrogen bond donor(s) and 5 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 compound 1 (PMID: 20080612)?
The CAS number of compound 1 (PMID: 20080612) is 301322-12-3.
What is the molecular formula of compound 1 (PMID: 20080612)?
The molecular formula of compound 1 (PMID: 20080612) is C17H19NO4S.
What is the molecular weight of compound 1 (PMID: 20080612)?
The molecular weight of compound 1 (PMID: 20080612) is 333.10 g/mol.
Where can I buy compound 1 (PMID: 20080612)?
You can request a quote for compound 1 (PMID: 20080612) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for compound 1 (PMID: 20080612)?
Yes, KEHONG BIO provides custom synthesis services for compound 1 (PMID: 20080612) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.