N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

C31H30F2N4O5S — CID 59791935

About N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (PubChem CID 59791935) has the molecular formula C31H30F2N4O5S and a molecular weight of 608.67 g/mol. Its IUPAC name is N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 59791935
• Molecular Formula: C31H30F2N4O5S
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.19
• IUPAC Name: N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
• SMILES: COc1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4)cc3F)ccnc2cc1OCCN1CCOCC1
• InChI: InChI=1S/C31H30F2N4O5S/c1-39-28-18-23-25(19-29(28)41-15-12-37-10-13-40-14-11-37)34-9-8-26(23)42-27-7-6-22(17-24(27)33)35-31(43)36-30(38)16-20-2-4-21(32)5-3-20/h2-9,17-19H,10-16H2,1H3,(H2,35,36,38,43)
• InChIKey: XSZPMTYBTDBLEK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 94.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (CID 59791935) is N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is COc1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4)cc3F)ccnc2cc1OCCN1CCOCC1.

What is the InChIKey of N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?

The InChIKey is XSZPMTYBTDBLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O5S/c1-39-28-18-23-25(19-29(28)41-15-12-37-10-13-40-14-11-37)34-9-8-26(23)42-27-7-6-22(17-24(27)33)35-31(43)36-30(38)16-20-2-4-21(32)5-3-20/h2-9,17-19H,10-16H2,1H3,(H2,35,36,38,43).

What are the key properties of N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?

N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 608.67 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 59791935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).