(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(2-methylsulfonylethylamino)but-2-enamide

C32H31ClFN5O5S — CID 50939718

About (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(2-methylsulfonylethylamino)but-2-enamide

(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(2-methylsulfonylethylamino)but-2-enamide (PubChem CID 50939718) has the molecular formula C32H31ClFN5O5S and a molecular weight of 652.15 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(2-methylsulfonylethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(2-methylsulfonylethylamino)but-2-enamide
• PubChem CID: 50939718
• Molecular Formula: C32H31ClFN5O5S
• Molecular Weight: 652.15 g/mol
• Exact Mass: 651.17
• IUPAC Name: (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(2-methylsulfonylethylamino)but-2-enamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CNCCS(C)(=O)=O
• InChI: InChI=1S/C32H31ClFN5O5S/c1-3-43-30-17-27-25(16-28(30)39-31(40)8-5-11-36-12-13-45(2,41)42)32(22(18-35)19-37-27)38-24-9-10-29(26(33)15-24)44-20-21-6-4-7-23(34)14-21/h4-10,14-17,19,36H,3,11-13,20H2,1-2H3,(H,37,38)(H,39,40)/b8-5+
• InChIKey: NSXBBQIFDWYJFO-VMPITWQZSA-N
• XLogP: 5.75
• TPSA: 142.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.15
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(2-methylsulfonylethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(2-methylsulfonylethylamino)but-2-enamide (CID 50939718) is (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(2-methylsulfonylethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(2-methylsulfonylethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(2-methylsulfonylethylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CNCCS(C)(=O)=O.

What is the InChIKey of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(2-methylsulfonylethylamino)but-2-enamide?

The InChIKey is NSXBBQIFDWYJFO-VMPITWQZSA-N. The full InChI is InChI=1S/C32H31ClFN5O5S/c1-3-43-30-17-27-25(16-28(30)39-31(40)8-5-11-36-12-13-45(2,41)42)32(22(18-35)19-37-27)38-24-9-10-29(26(33)15-24)44-20-21-6-4-7-23(34)14-21/h4-10,14-17,19,36H,3,11-13,20H2,1-2H3,(H,37,38)(H,39,40)/b8-5+.

What are the key properties of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(2-methylsulfonylethylamino)but-2-enamide?

(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(2-methylsulfonylethylamino)but-2-enamide has a molecular weight of 652.15 g/mol, XLogP of 5.75, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(2-methylsulfonylethylamino)but-2-enamide is sourced from PubChem (CID 50939718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).