AB00729956-01
TL;DR: AB00729956-01 (CAS 796100-08-8) is a chemical compound with molecular formula C20H17F2N3O3S and molecular weight 417.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Also Known As: AB00729956-01, 2-{2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide, 2-[[(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
| Molecular Formula | C20H17F2N3O3S |
|---|---|
| Molecular Weight | 417.10 g/mol |
| LogP | 3.87288 |
| Topological Polar Surface Area | 105.21 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 417.09586 |
| Heavy Atoms | 29 |
| Complexity | 1007.2141 |
Chemical Identifiers
| CAS Number | 796100-08-8 |
|---|---|
| SMILES | C1CCC2=C(C1)C(=C(S2)NC(=O)/C(=C/C3=CC=C(C=C3)OC(F)F)/C#N)C(=O)N |
Product Overview
AB00729956-01 (CAS 796100-08-8), with molecular formula C20H17F2N3O3S and molecular weight 417.10 g/mol. IUPAC: 2-[[(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
Chemical Property Profile of AB00729956-01
Property Insights of AB00729956-01
The XLogP value of 3.87288 indicates that AB00729956-01 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 105.21 Ų falls within the moderate polarity range, balancing permeability and solubility for AB00729956-01. Following Lipinski's Rule of Five, AB00729956-01 has 2 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 AB00729956-01?
The CAS number of AB00729956-01 is 796100-08-8.
What is the molecular formula of AB00729956-01?
The molecular formula of AB00729956-01 is C20H17F2N3O3S.
What is the molecular weight of AB00729956-01?
The molecular weight of AB00729956-01 is 417.10 g/mol.
Where can I buy AB00729956-01?
You can request a quote for AB00729956-01 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AB00729956-01?
Yes, KEHONG BIO provides custom synthesis services for AB00729956-01 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.