BAS 00157603
TL;DR: BAS 00157603 (CAS 405061-01-0) is a chemical compound with molecular formula C20H18Cl3N3O3S and molecular weight 485.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate
Also Known As: BAS 00157603, (E)-methyl 2-(3-(2,2,2-trichloro-1-cinnamamidoethyl)thioureido)benzoate, methyl 2-{[(2,2,2-trichloro-1-{[(2E)-3-phenylprop-2-enoyl]amino}ethyl)carbamothioyl]amino}benzoate, Methyl 2-[({[2,2,2-trichloro-1-(cinnamoylamino)ethyl]amino}carbonothioyl)amino]benzoate, methyl 2-[({[1-((2E)-3-phenylprop-2-enoylamino)-2,2,2-trichloroethyl]amino}thi oxomethyl)amino]benzoate
| Molecular Formula | C20H18Cl3N3O3S |
|---|---|
| Molecular Weight | 485.01 g/mol |
| LogP | 4.2855 |
| Topological Polar Surface Area | 79.46 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 485.01346 |
| Heavy Atoms | 30 |
| Complexity | 933.6391 |
Chemical Identifiers
| CAS Number | 405061-01-0 |
|---|---|
| SMILES | COC(=O)C1=CC=CC=C1NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)/C=C/C2=CC=CC=C2 |
Product Overview
BAS 00157603 (CAS 405061-01-0), with molecular formula C20H18Cl3N3O3S and molecular weight 485.01 g/mol. IUPAC: methyl 2-[[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamothioylamino]benzoate.
Chemical Property Profile of BAS 00157603
Property Insights of BAS 00157603
The XLogP value of 4.2855 indicates that BAS 00157603 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 79.46 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 00157603. Following Lipinski's Rule of Five, BAS 00157603 has 3 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 00157603?
The CAS number of BAS 00157603 is 405061-01-0.
What is the molecular formula of BAS 00157603?
The molecular formula of BAS 00157603 is C20H18Cl3N3O3S.
What is the molecular weight of BAS 00157603?
The molecular weight of BAS 00157603 is 485.01 g/mol.
Where can I buy BAS 00157603?
You can request a quote for BAS 00157603 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00157603?
Yes, KEHONG BIO provides custom synthesis services for BAS 00157603 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.