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

C23H21N3O3S — CID 90196164

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

(E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide (PubChem CID 90196164) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is (E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide
• PubChem CID: 90196164
• Molecular Formula: C23H21N3O3S
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.13
• IUPAC Name: (E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide
• SMILES: CC(=O)c1ccc(-c2cccc3c2OC(CNC(=O)/C=C/c2ccc(N)nc2)C3)s1
• InChI: InChI=1S/C23H21N3O3S/c1-14(27)19-7-8-20(30-19)18-4-2-3-16-11-17(29-23(16)18)13-26-22(28)10-6-15-5-9-21(24)25-12-15/h2-10,12,17H,11,13H2,1H3,(H2,24,25)(H,26,28)/b10-6+
• InChIKey: VRUHDXACILONEU-UXBLZVDNSA-N
• XLogP: 3.73
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide (CID 90196164) is (E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide is CC(=O)c1ccc(-c2cccc3c2OC(CNC(=O)/C=C/c2ccc(N)nc2)C3)s1.

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

The InChIKey is VRUHDXACILONEU-UXBLZVDNSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-14(27)19-7-8-20(30-19)18-4-2-3-16-11-17(29-23(16)18)13-26-22(28)10-6-15-5-9-21(24)25-12-15/h2-10,12,17H,11,13H2,1H3,(H2,24,25)(H,26,28)/b10-6+.

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

(E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide has a molecular weight of 419.51 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 90196164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).