2-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]benzamide

C27H28N2O3S — CID 133261907

About 2-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]benzamide

2-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]benzamide (PubChem CID 133261907) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]benzamide
• PubChem CID: 133261907
• Molecular Formula: C27H28N2O3S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.18
• IUPAC Name: 2-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]benzamide
• SMILES: Cc1ccc2c(c1)C(NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C)CC(C)(C)O2
• InChI: InChI=1S/C27H28N2O3S/c1-17-11-12-24-21(14-17)23(16-27(3,4)32-24)29-26(31)22(15-19-9-7-13-33-19)28-25(30)20-10-6-5-8-18(20)2/h5-15,23H,16H2,1-4H3,(H,28,30)(H,29,31)/b22-15-
• InChIKey: GXDLWCLDWZWZPA-JCMHNJIXSA-N
• XLogP: 5.55
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	5.55
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 2-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]benzamide?

The IUPAC name of 2-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]benzamide (CID 133261907) is 2-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for 2-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]benzamide?

The canonical SMILES for 2-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]benzamide is Cc1ccc2c(c1)C(NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C)CC(C)(C)O2.

What is the InChIKey of 2-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]benzamide?

The InChIKey is GXDLWCLDWZWZPA-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-17-11-12-24-21(14-17)23(16-27(3,4)32-24)29-26(31)22(15-19-9-7-13-33-19)28-25(30)20-10-6-5-8-18(20)2/h5-15,23H,16H2,1-4H3,(H,28,30)(H,29,31)/b22-15-.

What are the key properties of 2-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]benzamide?

2-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]benzamide has a molecular weight of 460.60 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)amino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 133261907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).