BAS 00533656
TL;DR: BAS 00533656 (CAS 299953-31-4) is a chemical compound with molecular formula C20H20N2O5S and molecular weight 400.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: BAS 00533656, AB00684041-01, (E)-ethyl 2-(3-(3-nitrophenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, F0131-0037, ETHYL 2-[(2E)-3-(3-NITROPHENYL)PROP-2-ENAMIDO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLATE
| Molecular Formula | C20H20N2O5S |
|---|---|
| Molecular Weight | 400.11 g/mol |
| LogP | 4.3637 |
| Topological Polar Surface Area | 98.54 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 400.10928 |
| Heavy Atoms | 28 |
| Complexity | 948.0679 |
Chemical Identifiers
| CAS Number | 299953-31-4 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)/C=C/C3=CC(=CC=C3)[N+](=O)[O-] |
Product Overview
BAS 00533656 (CAS 299953-31-4), with molecular formula C20H20N2O5S and molecular weight 400.11 g/mol. IUPAC: ethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of BAS 00533656
Property Insights of BAS 00533656
The XLogP value of 4.3637 indicates that BAS 00533656 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 BAS 00533656. Following Lipinski's Rule of Five, BAS 00533656 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 BAS 00533656?
The CAS number of BAS 00533656 is 299953-31-4.
What is the molecular formula of BAS 00533656?
The molecular formula of BAS 00533656 is C20H20N2O5S.
What is the molecular weight of BAS 00533656?
The molecular weight of BAS 00533656 is 400.11 g/mol.
Where can I buy BAS 00533656?
You can request a quote for BAS 00533656 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00533656?
Yes, KEHONG BIO provides custom synthesis services for BAS 00533656 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.