N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C33H30FN3O4S — CID 22187079

About N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22187079) has the molecular formula C33H30FN3O4S and a molecular weight of 583.69 g/mol. Its IUPAC name is N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22187079
• Molecular Formula: C33H30FN3O4S
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.19
• IUPAC Name: N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(F)cc2)cc1
• InChI: InChI=1S/C33H30FN3O4S/c1-3-41-30-12-8-7-11-24(30)21-29(37-32(39)23-9-5-4-6-10-23)33(40)36-27-17-19-28(20-18-27)42-22(2)31(38)35-26-15-13-25(34)14-16-26/h4-22H,3H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)/b29-21-
• InChIKey: VWYSXBYTFNHCIL-ANYBSYGZSA-N
• XLogP: 6.75
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	6.75
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)-1-(2-ethoxyphenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22187079) is N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(F)cc2)cc1.

What is the InChIKey of N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is VWYSXBYTFNHCIL-ANYBSYGZSA-N. The full InChI is InChI=1S/C33H30FN3O4S/c1-3-41-30-12-8-7-11-24(30)21-29(37-32(39)23-9-5-4-6-10-23)33(40)36-27-17-19-28(20-18-27)42-22(2)31(38)35-26-15-13-25(34)14-16-26/h4-22H,3H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)/b29-21-.

What are the key properties of N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 583.69 g/mol, XLogP of 6.75, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).