(E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide

C31H34F3N5O2S — CID 70256831

About (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide (PubChem CID 70256831) has the molecular formula C31H34F3N5O2S and a molecular weight of 597.71 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide
• PubChem CID: 70256831
• Molecular Formula: C31H34F3N5O2S
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.24
• IUPAC Name: (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide
• SMILES: CC(F)(F)c1ccc(NC(=O)C(NCCN2CCSCC2)c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)c(F)c1
• InChI: InChI=1S/C31H34F3N5O2S/c1-31(33,34)23-11-12-26(24(32)20-23)38-30(41)29(36-14-15-39-16-18-42-19-17-39)22-9-6-21(7-10-22)8-13-28(40)37-27-5-3-2-4-25(27)35/h2-13,20,29,36H,14-19,35H2,1H3,(H,37,40)(H,38,41)/b13-8+
• InChIKey: PTJHWYGHNQSDOL-MDWZMJQESA-N
• XLogP: 5.49
• TPSA: 99.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide (CID 70256831) is (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide is CC(F)(F)c1ccc(NC(=O)C(NCCN2CCSCC2)c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)c(F)c1.

What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide?

The InChIKey is PTJHWYGHNQSDOL-MDWZMJQESA-N. The full InChI is InChI=1S/C31H34F3N5O2S/c1-31(33,34)23-11-12-26(24(32)20-23)38-30(41)29(36-14-15-39-16-18-42-19-17-39)22-9-6-21(7-10-22)8-13-28(40)37-27-5-3-2-4-25(27)35/h2-13,20,29,36H,14-19,35H2,1H3,(H,37,40)(H,38,41)/b13-8+.

What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide?

(E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide has a molecular weight of 597.71 g/mol, XLogP of 5.49, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 70256831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).