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

C32H28N2O6S — CID 22787779

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

N-[(Z)-3-oxo-1-thiophen-3-yl-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (PubChem CID 22787779) has the molecular formula C32H28N2O6S and a molecular weight of 568.65 g/mol. Its IUPAC name is N-[(Z)-3-oxo-1-thiophen-3-yl-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-1-thiophen-3-yl-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22787779
• Molecular Formula: C32H28N2O6S
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.17
• IUPAC Name: N-[(Z)-3-oxo-1-thiophen-3-yl-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
• SMILES: COc1cc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C32H28N2O6S/c1-38-28-18-21(19-29(39-2)30(28)40-3)9-14-27(35)23-10-12-25(13-11-23)33-32(37)26(17-22-15-16-41-20-22)34-31(36)24-7-5-4-6-8-24/h4-20H,1-3H3,(H,33,37)(H,34,36)/b14-9+,26-17-
• InChIKey: SGTHPMVAZSPYOS-AYSARKQPSA-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-1-thiophen-3-yl-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-1-thiophen-3-yl-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (CID 22787779) is N-[(Z)-3-oxo-1-thiophen-3-yl-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-oxo-1-thiophen-3-yl-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is COc1cc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)cc2)cc(OC)c1OC.

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

The InChIKey is SGTHPMVAZSPYOS-AYSARKQPSA-N. The full InChI is InChI=1S/C32H28N2O6S/c1-38-28-18-21(19-29(39-2)30(28)40-3)9-14-27(35)23-10-12-25(13-11-23)33-32(37)26(17-22-15-16-41-20-22)34-31(36)24-7-5-4-6-8-24/h4-20H,1-3H3,(H,33,37)(H,34,36)/b14-9+,26-17-.

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

N-[(Z)-3-oxo-1-thiophen-3-yl-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]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-1-thiophen-3-yl-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).