(E)-2-cyano-3-(4-oxo-4H-chromen-3-yl)-2-propenethioamide
TL;DR: (E)-2-cyano-3-(4-oxo-4H-chromen-3-yl)-2-propenethioamide (CAS 860786-91-0) is a chemical compound with molecular formula C13H8N2O2S and molecular weight 256.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-2-cyano-3-(4-oxochromen-3-yl)prop-2-enethioamide
Also Known As: (E)-2-cyano-3-(4-oxo-4H-chromen-3-yl)-2-propenethioamide, (E)-2-cyano-3-(4-oxochromen-3-yl)prop-2-enethioamide, (2E)-2-cyano-3-(4-oxo-4H-chromen-3-yl)prop-2-enethioamide, 2-Cyano-3-(4-oxo-4H-1-benzopyran-3-yl)-2-propenethioamide
| Molecular Formula | C13H8N2O2S |
|---|---|
| Molecular Weight | 256.03 g/mol |
| LogP | 1.98608 |
| Topological Polar Surface Area | 80.02 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 256.03064 |
| Heavy Atoms | 18 |
| Complexity | 753.41064 |
Chemical Identifiers
| CAS Number | 860786-91-0 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=O)C(=CO2)/C=C(\C#N)/C(=S)N |
Product Overview
(E)-2-cyano-3-(4-oxo-4H-chromen-3-yl)-2-propenethioamide (CAS 860786-91-0), with molecular formula C13H8N2O2S and molecular weight 256.03 g/mol. IUPAC: (E)-2-cyano-3-(4-oxochromen-3-yl)prop-2-enethioamide.
Chemical Property Profile of (E)-2-cyano-3-(4-oxo-4H-chromen-3-yl)-2-propenethioamide
Property Insights of (E)-2-cyano-3-(4-oxo-4H-chromen-3-yl)-2-propenethioamide
The XLogP value of 1.98608 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (E)-2-cyano-3-(4-oxo-4H-chromen-3-yl)-2-propenethioamide. The TPSA of 80.02 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-2-cyano-3-(4-oxo-4H-chromen-3-yl)-2-propenethioamide. Following Lipinski's Rule of Five, (E)-2-cyano-3-(4-oxo-4H-chromen-3-yl)-2-propenethioamide has 1 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 (E)-2-cyano-3-(4-oxo-4H-chromen-3-yl)-2-propenethioamide?
The CAS number of (E)-2-cyano-3-(4-oxo-4H-chromen-3-yl)-2-propenethioamide is 860786-91-0.
What is the molecular formula of (E)-2-cyano-3-(4-oxo-4H-chromen-3-yl)-2-propenethioamide?
The molecular formula of (E)-2-cyano-3-(4-oxo-4H-chromen-3-yl)-2-propenethioamide is C13H8N2O2S.
What is the molecular weight of (E)-2-cyano-3-(4-oxo-4H-chromen-3-yl)-2-propenethioamide?
The molecular weight of (E)-2-cyano-3-(4-oxo-4H-chromen-3-yl)-2-propenethioamide is 256.03 g/mol.
Where can I buy (E)-2-cyano-3-(4-oxo-4H-chromen-3-yl)-2-propenethioamide?
You can request a quote for (E)-2-cyano-3-(4-oxo-4H-chromen-3-yl)-2-propenethioamide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-2-cyano-3-(4-oxo-4H-chromen-3-yl)-2-propenethioamide?
Yes, KEHONG BIO provides custom synthesis services for (E)-2-cyano-3-(4-oxo-4H-chromen-3-yl)-2-propenethioamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.