N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C23H20ClFN2O2S2 — CID 100567999

About N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100567999) has the molecular formula C23H20ClFN2O2S2 and a molecular weight of 475.01 g/mol. Its IUPAC name is N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 100567999
• Molecular Formula: C23H20ClFN2O2S2
• Molecular Weight: 475.01 g/mol
• Exact Mass: 474.06
• IUPAC Name: N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(NCCSCc1c(F)cccc1Cl)/C(=C/c1cccs1)NC(=O)c1ccccc1
• InChI: InChI=1S/C23H20ClFN2O2S2/c24-19-9-4-10-20(25)18(19)15-30-13-11-26-23(29)21(14-17-8-5-12-31-17)27-22(28)16-6-2-1-3-7-16/h1-10,12,14H,11,13,15H2,(H,26,29)(H,27,28)/b21-14-
• InChIKey: LKJJLQRRQWLVMZ-STZFKDTASA-N
• XLogP: 5.36
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.01
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100567999) is N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(NCCSCc1c(F)cccc1Cl)/C(=C/c1cccs1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is LKJJLQRRQWLVMZ-STZFKDTASA-N. The full InChI is InChI=1S/C23H20ClFN2O2S2/c24-19-9-4-10-20(25)18(19)15-30-13-11-26-23(29)21(14-17-8-5-12-31-17)27-22(28)16-6-2-1-3-7-16/h1-10,12,14H,11,13,15H2,(H,26,29)(H,27,28)/b21-14-.

What are the key properties of N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 475.01 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100567999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).