(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide

C24H19ClN4O2 — CID 144770634

About (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide (PubChem CID 144770634) has the molecular formula C24H19ClN4O2 and a molecular weight of 430.90 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide
• PubChem CID: 144770634
• Molecular Formula: C24H19ClN4O2
• Molecular Weight: 430.90 g/mol
• Exact Mass: 430.12
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide
• SMILES: C=Cc1ccc(-c2cc(Cl)c3occ(CNC(=O)/C=C/c4ccc(N)nc4)c3c2)nc1
• InChI: InChI=1S/C24H19ClN4O2/c1-2-15-3-6-21(27-11-15)17-9-19-18(14-31-24(19)20(25)10-17)13-29-23(30)8-5-16-4-7-22(26)28-12-16/h2-12,14H,1,13H2,(H2,26,28)(H,29,30)/b8-5+
• InChIKey: PQACJTOLOLCYHA-VMPITWQZSA-N
• XLogP: 5.10
• TPSA: 94.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.90
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide (CID 144770634) is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide is C=Cc1ccc(-c2cc(Cl)c3occ(CNC(=O)/C=C/c4ccc(N)nc4)c3c2)nc1.

What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide?

The InChIKey is PQACJTOLOLCYHA-VMPITWQZSA-N. The full InChI is InChI=1S/C24H19ClN4O2/c1-2-15-3-6-21(27-11-15)17-9-19-18(14-31-24(19)20(25)10-17)13-29-23(30)8-5-16-4-7-22(26)28-12-16/h2-12,14H,1,13H2,(H2,26,28)(H,29,30)/b8-5+.

What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide?

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide has a molecular weight of 430.90 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-ethenyl-2-pyridinyl)-1-benzofuran-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 144770634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).