4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C27H22N2O3S — CID 100640069

About 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide

4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100640069) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 100640069
• Molecular Formula: C27H22N2O3S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.14
• IUPAC Name: 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccccc2Oc2ccccc2)cc1
• InChI: InChI=1S/C27H22N2O3S/c1-19-13-15-20(16-14-19)26(30)29-24(18-22-10-7-17-33-22)27(31)28-23-11-5-6-12-25(23)32-21-8-3-2-4-9-21/h2-18H,1H3,(H,28,31)(H,29,30)/b24-18-
• InChIKey: UXOSJCAJWSHVTF-MOHJPFBDSA-N
• XLogP: 6.26
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100640069) is 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccccc2Oc2ccccc2)cc1.

What is the InChIKey of 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is UXOSJCAJWSHVTF-MOHJPFBDSA-N. The full InChI is InChI=1S/C27H22N2O3S/c1-19-13-15-20(16-14-19)26(30)29-24(18-22-10-7-17-33-22)27(31)28-23-11-5-6-12-25(23)32-21-8-3-2-4-9-21/h2-18H,1H3,(H,28,31)(H,29,30)/b24-18-.

What are the key properties of 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 454.55 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100640069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).