N-[(Z)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C32H28N2O6S — CID 23094640

About N-[(Z)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 23094640) has the molecular formula C32H28N2O6S and a molecular weight of 568.65 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 23094640
• Molecular Formula: C32H28N2O6S
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.17
• IUPAC Name: N-[(Z)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1
• InChI: InChI=1S/C32H28N2O6S/c1-38-28-20-30(40-3)29(39-2)19-23(28)18-26(34-31(36)22-8-5-4-6-9-22)32(37)33-24-13-11-21(12-14-24)27(35)16-15-25-10-7-17-41-25/h4-20H,1-3H3,(H,33,37)(H,34,36)/b16-15+,26-18-
• InChIKey: VGOQQKMMSSXTCS-WJDVMTEXSA-N
• XLogP: 6.08
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 23094640) is N-[(Z)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1.

What is the InChIKey of N-[(Z)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is VGOQQKMMSSXTCS-WJDVMTEXSA-N. The full InChI is InChI=1S/C32H28N2O6S/c1-38-28-20-30(40-3)29(39-2)19-23(28)18-26(34-31(36)22-8-5-4-6-9-22)32(37)33-24-13-11-21(12-14-24)27(35)16-15-25-10-7-17-41-25/h4-20H,1-3H3,(H,33,37)(H,34,36)/b16-15+,26-18-.

What are the key properties of N-[(Z)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 568.65 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 23094640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).