(2E)-5-[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile

C25H19ClN2O3S — CID 159113228

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 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'}

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).