ChemDiv3_002039
TL;DR: ChemDiv3_002039 (CAS 59898-56-5) is a chemical compound with molecular formula C16H22N2O2S2 and molecular weight 338.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-(prop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Also Known As: ChemDiv3_002039, IDI1_021005, AJ-292/40461141, ethyl 2-(prop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate, ethyl 2-(3-allylthioureido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
| Molecular Formula | C16H22N2O2S2 |
|---|---|
| Molecular Weight | 338.11 g/mol |
| LogP | 3.6661 |
| Topological Polar Surface Area | 50.36 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 338.11227 |
| Heavy Atoms | 22 |
| Complexity | 566.7372 |
Chemical Identifiers
| CAS Number | 59898-56-5 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NCC=C |
Product Overview
ChemDiv3_002039 (CAS 59898-56-5), with molecular formula C16H22N2O2S2 and molecular weight 338.11 g/mol. IUPAC: ethyl 2-(prop-2-enylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
Chemical Property Profile of ChemDiv3_002039
Property Insights of ChemDiv3_002039
The XLogP value of 3.6661 indicates that ChemDiv3_002039 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.36 Ų, ChemDiv3_002039 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ChemDiv3_002039 has 2 hydrogen bond donor(s) and 4 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 ChemDiv3_002039?
The CAS number of ChemDiv3_002039 is 59898-56-5.
What is the molecular formula of ChemDiv3_002039?
The molecular formula of ChemDiv3_002039 is C16H22N2O2S2.
What is the molecular weight of ChemDiv3_002039?
The molecular weight of ChemDiv3_002039 is 338.11 g/mol.
Where can I buy ChemDiv3_002039?
You can request a quote for ChemDiv3_002039 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv3_002039?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv3_002039 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.