BAS 00435781
TL;DR: BAS 00435781 (CAS 51486-13-6) is a chemical compound with molecular formula C13H18N2O2S2 and molecular weight 298.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-(methylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: BAS 00435781, ethyl 2-{[(methylamino)carbonothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, 5-18-12-00225 (Beilstein Handbook Reference), Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((methylamino)thioxomethyl)amino)-, ethyl ester, Ethyl 2-(3-methylthioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
| Molecular Formula | C13H18N2O2S2 |
|---|---|
| Molecular Weight | 298.08 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 111.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 298.08096 |
| Heavy Atoms | 19 |
| Complexity | 352.0 |
Chemical Identifiers
| CAS Number | 51486-13-6 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC |
| InChIKey | PYUUHNXQIWPYLX-UHFFFAOYSA-N |
Product Overview
BAS 00435781 (CAS 51486-13-6), with molecular formula C13H18N2O2S2 and molecular weight 298.08 g/mol. IUPAC: ethyl 2-(methylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of BAS 00435781
Property Insights of BAS 00435781
The XLogP value of 3.5 indicates that BAS 00435781 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 111.0 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 00435781. Following Lipinski's Rule of Five, BAS 00435781 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 BAS 00435781?
The CAS number of BAS 00435781 is 51486-13-6.
What is the molecular formula of BAS 00435781?
The molecular formula of BAS 00435781 is C13H18N2O2S2.
What is the molecular weight of BAS 00435781?
The molecular weight of BAS 00435781 is 298.08 g/mol.
Where can I buy BAS 00435781?
You can request a quote for BAS 00435781 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00435781?
Yes, KEHONG BIO provides custom synthesis services for BAS 00435781 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.