N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide

C29H21BrN2O3S — CID 23094788

About N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (PubChem CID 23094788) has the molecular formula C29H21BrN2O3S and a molecular weight of 557.47 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
• PubChem CID: 23094788
• Molecular Formula: C29H21BrN2O3S
• Molecular Weight: 557.47 g/mol
• Exact Mass: 556.05
• IUPAC Name: N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(C(=O)/C=C/c2cccs2)cc1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C29H21BrN2O3S/c30-23-12-8-20(9-13-23)19-26(32-28(34)22-5-2-1-3-6-22)29(35)31-24-14-10-21(11-15-24)27(33)17-16-25-7-4-18-36-25/h1-19H,(H,31,35)(H,32,34)/b17-16+,26-19-
• InChIKey: AJAALWJHCZWVDD-CPJUYQEXSA-N
• XLogP: 6.82
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.47
LogP ≤ 5	6.82
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 N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (CID 23094788) is N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2cccs2)cc1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?

The InChIKey is AJAALWJHCZWVDD-CPJUYQEXSA-N. The full InChI is InChI=1S/C29H21BrN2O3S/c30-23-12-8-20(9-13-23)19-26(32-28(34)22-5-2-1-3-6-22)29(35)31-24-14-10-21(11-15-24)27(33)17-16-25-7-4-18-36-25/h1-19H,(H,31,35)(H,32,34)/b17-16+,26-19-.

What are the key properties of N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide has a molecular weight of 557.47 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 23094788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).