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

C33H33ClFN5O5S — CID 50939586

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

(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide (PubChem CID 50939586) has the molecular formula C33H33ClFN5O5S and a molecular weight of 666.18 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)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-[methyl(2-methylsulfonylethyl)amino]but-2-enamide
• PubChem CID: 50939586
• Molecular Formula: C33H33ClFN5O5S
• Molecular Weight: 666.18 g/mol
• Exact Mass: 665.19
• IUPAC Name: (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)CCS(C)(=O)=O
• InChI: InChI=1S/C33H33ClFN5O5S/c1-4-44-31-18-28-26(17-29(31)39-32(41)9-6-12-40(2)13-14-46(3,42)43)33(23(19-36)20-37-28)38-25-10-11-30(27(34)16-25)45-21-22-7-5-8-24(35)15-22/h5-11,15-18,20H,4,12-14,21H2,1-3H3,(H,37,38)(H,39,41)/b9-6+
• InChIKey: LUHISQKLBOHMON-RMKNXTFCSA-N
• XLogP: 6.09
• TPSA: 133.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.18
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
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-[methyl(2-methylsulfonylethyl)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-[methyl(2-methylsulfonylethyl)amino]but-2-enamide (CID 50939586) is (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)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-[methyl(2-methylsulfonylethyl)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-[methyl(2-methylsulfonylethyl)amino]but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)CCS(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-[methyl(2-methylsulfonylethyl)amino]but-2-enamide?

The InChIKey is LUHISQKLBOHMON-RMKNXTFCSA-N. The full InChI is InChI=1S/C33H33ClFN5O5S/c1-4-44-31-18-28-26(17-29(31)39-32(41)9-6-12-40(2)13-14-46(3,42)43)33(23(19-36)20-37-28)38-25-10-11-30(27(34)16-25)45-21-22-7-5-8-24(35)15-22/h5-11,15-18,20H,4,12-14,21H2,1-3H3,(H,37,38)(H,39,41)/b9-6+.

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

(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide has a molecular weight of 666.18 g/mol, XLogP of 6.09, 14 rotatable bonds, 2 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-[methyl(2-methylsulfonylethyl)amino]but-2-enamide is sourced from PubChem (CID 50939586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).