N-[(Z)-3-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C27H23N3O3S — CID 46502300

About N-[(Z)-3-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 46502300) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[(Z)-3-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 46502300
• Molecular Formula: C27H23N3O3S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.15
• IUPAC Name: N-[(Z)-3-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc2ccccc2c1/C=N/NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1
• InChI: InChI=1S/C27H23N3O3S/c1-2-33-25-15-14-19-9-6-7-13-22(19)23(25)18-28-30-27(32)24(17-21-12-8-16-34-21)29-26(31)20-10-4-3-5-11-20/h3-18H,2H2,1H3,(H,29,31)(H,30,32)/b24-17-,28-18+
• InChIKey: SEVDSDKYFIYVMQ-WTIJGKOKSA-N
• XLogP: 5.22
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 46502300) is N-[(Z)-3-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is CCOc1ccc2ccccc2c1/C=N/NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is SEVDSDKYFIYVMQ-WTIJGKOKSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-2-33-25-15-14-19-9-6-7-13-22(19)23(25)18-28-30-27(32)24(17-21-12-8-16-34-21)29-26(31)20-10-4-3-5-11-20/h3-18H,2H2,1H3,(H,29,31)(H,30,32)/b24-17-,28-18+.

What are the key properties of N-[(Z)-3-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 469.57 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 46502300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).