About (2E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile
(2E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile (PubChem CID 159113228) has the molecular formula C25H19ClN2O3S
and a molecular weight of 462.96 g/mol. Its IUPAC name is (2E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile.
Molecular Properties
| Compound Name | (2E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile |
|---|
| PubChem CID | 159113228 |
|---|
| Molecular Formula | C25H19ClN2O3S |
|---|
| Molecular Weight | 462.96 g/mol |
|---|
| Exact Mass | 462.08 |
|---|
| IUPAC Name | (2E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile |
|---|
| SMILES | CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C(C#N)=C/c2cccnc2)O3)s1 |
|---|
| InChI | InChI=1S/C25H19ClN2O3S/c1-15(29)23-6-7-24(32-23)17-10-18-11-20(31-25(18)21(26)12-17)4-5-22(30)19(13-27)9-16-3-2-8-28-14-16/h2-3,6-10,12,14,20H,4-5,11H2,1H3/b19-9+ |
|---|
| InChIKey | KETKDFFKVVORCI-DJKKODMXSA-N |
|---|
| XLogP | 5.93 |
|---|
| TPSA | 80.05 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 462.96 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (2E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (2E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile?
The IUPAC name of (2E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile (CID 159113228) is (2E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile.
What is the SMILES notation for (2E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile?
The canonical SMILES for (2E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C(C#N)=C/c2cccnc2)O3)s1.
What is the InChIKey of (2E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile?
The InChIKey is KETKDFFKVVORCI-DJKKODMXSA-N. The full InChI is InChI=1S/C25H19ClN2O3S/c1-15(29)23-6-7-24(32-23)17-10-18-11-20(31-25(18)21(26)12-17)4-5-22(30)19(13-27)9-16-3-2-8-28-14-16/h2-3,6-10,12,14,20H,4-5,11H2,1H3/b19-9+.
What are the key properties of (2E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile?
(2E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile has a molecular weight of 462.96 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile is sourced from PubChem (CID 159113228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).