N-[(Z)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

C30H26FN3O3S2 — CID 19312119

About N-[(Z)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19312119) has the molecular formula C30H26FN3O3S2 and a molecular weight of 559.69 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312119
• Molecular Formula: C30H26FN3O3S2
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.14
• IUPAC Name: N-[(Z)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C30H26FN3O3S2/c1-2-27(30(37)33-25-14-7-6-13-24(25)31)39-23-12-8-11-22(18-23)32-29(36)26(17-20-15-16-38-19-20)34-28(35)21-9-4-3-5-10-21/h3-19,27H,2H2,1H3,(H,32,36)(H,33,37)(H,34,35)/b26-17-
• InChIKey: BLPQHCGIAJPQST-ONUIUJJFSA-N
• XLogP: 6.81
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
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 N-[(Z)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 19312119) is N-[(Z)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1F.

What is the InChIKey of N-[(Z)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is BLPQHCGIAJPQST-ONUIUJJFSA-N. The full InChI is InChI=1S/C30H26FN3O3S2/c1-2-27(30(37)33-25-14-7-6-13-24(25)31)39-23-12-8-11-22(18-23)32-29(36)26(17-20-15-16-38-19-20)34-28(35)21-9-4-3-5-10-21/h3-19,27H,2H2,1H3,(H,32,36)(H,33,37)(H,34,35)/b26-17-.

What are the key properties of N-[(Z)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 559.69 g/mol, XLogP of 6.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).