S-[2-[5-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinolin-7-yl]oxypentylamino]-2-oxoethyl] 2-aminoethanethioate

C26H31FN4O5S — CID 155184804

About S-[2-[5-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinolin-7-yl]oxypentylamino]-2-oxoethyl] 2-aminoethanethioate

S-[2-[5-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinolin-7-yl]oxypentylamino]-2-oxoethyl] 2-aminoethanethioate (PubChem CID 155184804) has the molecular formula C26H31FN4O5S and a molecular weight of 530.62 g/mol. Its IUPAC name is S-[2-[5-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinolin-7-yl]oxypentylamino]-2-oxoethyl] 2-aminoethanethioate.

Molecular Properties

• Compound Name: S-[2-[5-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinolin-7-yl]oxypentylamino]-2-oxoethyl] 2-aminoethanethioate
• PubChem CID: 155184804
• Molecular Formula: C26H31FN4O5S
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.20
• IUPAC Name: S-[2-[5-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinolin-7-yl]oxypentylamino]-2-oxoethyl] 2-aminoethanethioate
• SMILES: CNc1ccc(Oc2ccnc3cc(OCCCCCNC(=O)CSC(=O)CN)c(OC)cc23)c(F)c1
• InChI: InChI=1S/C26H31FN4O5S/c1-29-17-6-7-22(19(27)12-17)36-21-8-10-30-20-14-24(23(34-2)13-18(20)21)35-11-5-3-4-9-31-25(32)16-37-26(33)15-28/h6-8,10,12-14,29H,3-5,9,11,15-16,28H2,1-2H3,(H,31,32)
• InChIKey: GURVAZZXOPTBRU-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 124.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[5-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinolin-7-yl]oxypentylamino]-2-oxoethyl] 2-aminoethanethioate?

The IUPAC name of S-[2-[5-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinolin-7-yl]oxypentylamino]-2-oxoethyl] 2-aminoethanethioate (CID 155184804) is S-[2-[5-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinolin-7-yl]oxypentylamino]-2-oxoethyl] 2-aminoethanethioate.

What is the SMILES notation for S-[2-[5-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinolin-7-yl]oxypentylamino]-2-oxoethyl] 2-aminoethanethioate?

The canonical SMILES for S-[2-[5-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinolin-7-yl]oxypentylamino]-2-oxoethyl] 2-aminoethanethioate is CNc1ccc(Oc2ccnc3cc(OCCCCCNC(=O)CSC(=O)CN)c(OC)cc23)c(F)c1.

What is the InChIKey of S-[2-[5-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinolin-7-yl]oxypentylamino]-2-oxoethyl] 2-aminoethanethioate?

The InChIKey is GURVAZZXOPTBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O5S/c1-29-17-6-7-22(19(27)12-17)36-21-8-10-30-20-14-24(23(34-2)13-18(20)21)35-11-5-3-4-9-31-25(32)16-37-26(33)15-28/h6-8,10,12-14,29H,3-5,9,11,15-16,28H2,1-2H3,(H,31,32).

What are the key properties of S-[2-[5-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinolin-7-yl]oxypentylamino]-2-oxoethyl] 2-aminoethanethioate?

S-[2-[5-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinolin-7-yl]oxypentylamino]-2-oxoethyl] 2-aminoethanethioate has a molecular weight of 530.62 g/mol, XLogP of 4.10, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[5-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinolin-7-yl]oxypentylamino]-2-oxoethyl] 2-aminoethanethioate is sourced from PubChem (CID 155184804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).