N-[(Z)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide

C28H19F4N3O3S2 — CID 19312065

About N-[(Z)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19312065) has the molecular formula C28H19F4N3O3S2 and a molecular weight of 585.60 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312065
• Molecular Formula: C28H19F4N3O3S2
• Molecular Weight: 585.60 g/mol
• Exact Mass: 585.08
• IUPAC Name: N-[(Z)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)c1)Nc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C28H19F4N3O3S2/c29-20-13-21(30)25(32)26(24(20)31)35-23(36)15-40-19-8-4-7-18(12-19)33-28(38)22(11-16-9-10-39-14-16)34-27(37)17-5-2-1-3-6-17/h1-14H,15H2,(H,33,38)(H,34,37)(H,35,36)/b22-11-
• InChIKey: CNRKXYIBEQOFMJ-JJFYIABZSA-N
• XLogP: 6.44
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.60
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 19312065) is N-[(Z)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)c1)Nc1c(F)c(F)cc(F)c1F.

What is the InChIKey of N-[(Z)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is CNRKXYIBEQOFMJ-JJFYIABZSA-N. The full InChI is InChI=1S/C28H19F4N3O3S2/c29-20-13-21(30)25(32)26(24(20)31)35-23(36)15-40-19-8-4-7-18(12-19)33-28(38)22(11-16-9-10-39-14-16)34-27(37)17-5-2-1-3-6-17/h1-14H,15H2,(H,33,38)(H,34,37)(H,35,36)/b22-11-.

What are the key properties of N-[(Z)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 585.60 g/mol, XLogP of 6.44, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).