4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide

C30H28F2N4O5S — CID 87203898

About 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide

4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide (PubChem CID 87203898) has the molecular formula C30H28F2N4O5S and a molecular weight of 594.64 g/mol. Its IUPAC name is 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide
• PubChem CID: 87203898
• Molecular Formula: C30H28F2N4O5S
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.17
• IUPAC Name: 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide
• SMILES: CC[C@@H](CO)NC(=O)c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4cccc(F)c4)cc3F)ccnc2cc1OC
• InChI: InChI=1S/C30H28F2N4O5S/c1-3-19(16-37)34-29(39)22-14-21-24(15-27(22)40-2)33-10-9-25(21)41-26-8-7-20(13-23(26)32)35-30(42)36-28(38)12-17-5-4-6-18(31)11-17/h4-11,13-15,19,37H,3,12,16H2,1-2H3,(H,34,39)(H2,35,36,38,42)/t19-/m0/s1
• InChIKey: NNMZBYJFKCVRJF-IBGZPJMESA-N
• XLogP: 4.87
• TPSA: 121.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide?

The IUPAC name of 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide (CID 87203898) is 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide.

What is the SMILES notation for 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide?

The canonical SMILES for 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide is CC[C@@H](CO)NC(=O)c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4cccc(F)c4)cc3F)ccnc2cc1OC.

What is the InChIKey of 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide?

The InChIKey is NNMZBYJFKCVRJF-IBGZPJMESA-N. The full InChI is InChI=1S/C30H28F2N4O5S/c1-3-19(16-37)34-29(39)22-14-21-24(15-27(22)40-2)33-10-9-25(21)41-26-8-7-20(13-23(26)32)35-30(42)36-28(38)12-17-5-4-6-18(31)11-17/h4-11,13-15,19,37H,3,12,16H2,1-2H3,(H,34,39)(H2,35,36,38,42)/t19-/m0/s1.

What are the key properties of 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide?

4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide has a molecular weight of 594.64 g/mol, XLogP of 4.87, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-4-[[2-(3-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-N-[(2S)-1-hydroxybutan-2-yl]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 87203898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).