N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

C27H21FN2O2S2 — CID 22784254

About N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22784254) has the molecular formula C27H21FN2O2S2 and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22784254
• Molecular Formula: C27H21FN2O2S2
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.10
• IUPAC Name: N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SCc2ccccc2F)cc1)/C(=C/c1ccsc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C27H21FN2O2S2/c28-24-9-5-4-8-21(24)18-34-23-12-10-22(11-13-23)29-27(32)25(16-19-14-15-33-17-19)30-26(31)20-6-2-1-3-7-20/h1-17H,18H2,(H,29,32)(H,30,31)/b25-16-
• InChIKey: YRONDLJJHNEINC-XYGWBWBKSA-N
• XLogP: 6.59
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	6.59
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)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 22784254) is N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SCc2ccccc2F)cc1)/C(=C/c1ccsc1)NC(=O)c1ccccc1.

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

The InChIKey is YRONDLJJHNEINC-XYGWBWBKSA-N. The full InChI is InChI=1S/C27H21FN2O2S2/c28-24-9-5-4-8-21(24)18-34-23-12-10-22(11-13-23)29-27(32)25(16-19-14-15-33-17-19)30-26(31)20-6-2-1-3-7-20/h1-17H,18H2,(H,29,32)(H,30,31)/b25-16-.

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

N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 488.61 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22784254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).