(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)amino]but-2-enamide

C34H33ClFN5O5S — CID 50939585

About (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)amino]but-2-enamide

(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)amino]but-2-enamide (PubChem CID 50939585) has the molecular formula C34H33ClFN5O5S and a molecular weight of 678.19 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)amino]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)amino]but-2-enamide
• PubChem CID: 50939585
• Molecular Formula: C34H33ClFN5O5S
• Molecular Weight: 678.19 g/mol
• Exact Mass: 677.19
• IUPAC Name: (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)amino]but-2-enamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CNC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C34H33ClFN5O5S/c1-2-45-32-18-29-27(17-30(32)41-33(42)7-4-12-38-25-10-13-47(43,44)14-11-25)34(23(19-37)20-39-29)40-26-8-9-31(28(35)16-26)46-21-22-5-3-6-24(36)15-22/h3-9,15-18,20,25,38H,2,10-14,21H2,1H3,(H,39,40)(H,41,42)/b7-4+
• InChIKey: AUPJIWOHAWOENX-QPJJXVBHSA-N
• XLogP: 6.28
• TPSA: 142.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.19
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[(1,1-dioxothian-4-yl)amino]but-2-enamide?

The IUPAC name of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)amino]but-2-enamide (CID 50939585) is (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)amino]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-[(1,1-dioxothian-4-yl)amino]but-2-enamide?

The canonical SMILES for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)amino]but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CNC1CCS(=O)(=O)CC1.

What is the InChIKey of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)amino]but-2-enamide?

The InChIKey is AUPJIWOHAWOENX-QPJJXVBHSA-N. The full InChI is InChI=1S/C34H33ClFN5O5S/c1-2-45-32-18-29-27(17-30(32)41-33(42)7-4-12-38-25-10-13-47(43,44)14-11-25)34(23(19-37)20-39-29)40-26-8-9-31(28(35)16-26)46-21-22-5-3-6-24(36)15-22/h3-9,15-18,20,25,38H,2,10-14,21H2,1H3,(H,39,40)(H,41,42)/b7-4+.

What are the key properties of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)amino]but-2-enamide?

(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)amino]but-2-enamide has a molecular weight of 678.19 g/mol, XLogP of 6.28, 12 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-[(1,1-dioxothian-4-yl)amino]but-2-enamide is sourced from PubChem (CID 50939585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).