3,4-dimethoxy-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C26H28N2O4S — CID 133160086

About 3,4-dimethoxy-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

3,4-dimethoxy-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 133160086) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 133160086
• Molecular Formula: C26H28N2O4S
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.18
• IUPAC Name: 3,4-dimethoxy-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: CCC(NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1)c1ccccc1C
• InChI: InChI=1S/C26H28N2O4S/c1-5-21(20-11-7-6-9-17(20)2)27-26(30)22(16-19-10-8-14-33-19)28-25(29)18-12-13-23(31-3)24(15-18)32-4/h6-16,21H,5H2,1-4H3,(H,27,30)(H,28,29)/b22-16-
• InChIKey: MJJVZCUMLBTXHO-JWGURIENSA-N
• XLogP: 5.11
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3,4-dimethoxy-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 133160086) is 3,4-dimethoxy-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for 3,4-dimethoxy-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is CCC(NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1)c1ccccc1C.

What is the InChIKey of 3,4-dimethoxy-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is MJJVZCUMLBTXHO-JWGURIENSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-5-21(20-11-7-6-9-17(20)2)27-26(30)22(16-19-10-8-14-33-19)28-25(29)18-12-13-23(31-3)24(15-18)32-4/h6-16,21H,5H2,1-4H3,(H,27,30)(H,28,29)/b22-16-.

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

3,4-dimethoxy-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 464.59 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 133160086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).