N-[[3-fluoro-4-[7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(3-hydroxyphenyl)acetamide

C32H33FN4O6S — CID 59864352

About N-[[3-fluoro-4-[7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(3-hydroxyphenyl)acetamide

N-[[3-fluoro-4-[7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(3-hydroxyphenyl)acetamide (PubChem CID 59864352) has the molecular formula C32H33FN4O6S and a molecular weight of 620.70 g/mol. Its IUPAC name is N-[[3-fluoro-4-[7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(3-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(3-hydroxyphenyl)acetamide
• PubChem CID: 59864352
• Molecular Formula: C32H33FN4O6S
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.21
• IUPAC Name: N-[[3-fluoro-4-[7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(3-hydroxyphenyl)acetamide
• SMILES: COc1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4cccc(O)c4)cc3F)ccnc2cc1OCC(O)CN1CCCC1
• InChI: InChI=1S/C32H33FN4O6S/c1-41-29-16-24-26(17-30(29)42-19-23(39)18-37-11-2-3-12-37)34-10-9-27(24)43-28-8-7-21(15-25(28)33)35-32(44)36-31(40)14-20-5-4-6-22(38)13-20/h4-10,13,15-17,23,38-39H,2-3,11-12,14,18-19H2,1H3,(H2,35,36,40,44)
• InChIKey: FLFYJNCQLUXAMF-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 125.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(3-hydroxyphenyl)acetamide?

The IUPAC name of N-[[3-fluoro-4-[7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(3-hydroxyphenyl)acetamide (CID 59864352) is N-[[3-fluoro-4-[7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(3-hydroxyphenyl)acetamide.

What is the SMILES notation for N-[[3-fluoro-4-[7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(3-hydroxyphenyl)acetamide?

The canonical SMILES for N-[[3-fluoro-4-[7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(3-hydroxyphenyl)acetamide is COc1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4cccc(O)c4)cc3F)ccnc2cc1OCC(O)CN1CCCC1.

What is the InChIKey of N-[[3-fluoro-4-[7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(3-hydroxyphenyl)acetamide?

The InChIKey is FLFYJNCQLUXAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O6S/c1-41-29-16-24-26(17-30(29)42-19-23(39)18-37-11-2-3-12-37)34-10-9-27(24)43-28-8-7-21(15-25(28)33)35-32(44)36-31(40)14-20-5-4-6-22(38)13-20/h4-10,13,15-17,23,38-39H,2-3,11-12,14,18-19H2,1H3,(H2,35,36,40,44).

What are the key properties of N-[[3-fluoro-4-[7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(3-hydroxyphenyl)acetamide?

N-[[3-fluoro-4-[7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(3-hydroxyphenyl)acetamide has a molecular weight of 620.70 g/mol, XLogP of 4.77, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(3-hydroxyphenyl)acetamide is sourced from PubChem (CID 59864352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).