N-[3-fluoro-4-[2-[4-[(2-methylperoxysulfanylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide

C33H30FN5O5S2 — CID 59684966

About N-[3-fluoro-4-[2-[4-[(2-methylperoxysulfanylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide

N-[3-fluoro-4-[2-[4-[(2-methylperoxysulfanylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide (PubChem CID 59684966) has the molecular formula C33H30FN5O5S2 and a molecular weight of 659.77 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-[4-[(2-methylperoxysulfanylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[2-[4-[(2-methylperoxysulfanylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
• PubChem CID: 59684966
• Molecular Formula: C33H30FN5O5S2
• Molecular Weight: 659.77 g/mol
• Exact Mass: 659.17
• IUPAC Name: N-[3-fluoro-4-[2-[4-[(2-methylperoxysulfanylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
• SMILES: COOSCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)cc1
• InChI: InChI=1S/C33H30FN5O5S2/c1-42-44-45-18-15-35-21-22-7-9-23(10-8-22)30-20-27-31(46-30)29(13-14-36-27)43-28-12-11-24(19-26(28)34)37-32(40)39-17-16-38(33(39)41)25-5-3-2-4-6-25/h2-14,19-20,35H,15-18,21H2,1H3,(H,37,40)
• InChIKey: ZSBLCPUGZFTRIF-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.77
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-[4-[(2-methylperoxysulfanylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?

The IUPAC name of N-[3-fluoro-4-[2-[4-[(2-methylperoxysulfanylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide (CID 59684966) is N-[3-fluoro-4-[2-[4-[(2-methylperoxysulfanylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[2-[4-[(2-methylperoxysulfanylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[2-[4-[(2-methylperoxysulfanylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide is COOSCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)cc1.

What is the InChIKey of N-[3-fluoro-4-[2-[4-[(2-methylperoxysulfanylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?

The InChIKey is ZSBLCPUGZFTRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O5S2/c1-42-44-45-18-15-35-21-22-7-9-23(10-8-22)30-20-27-31(46-30)29(13-14-36-27)43-28-12-11-24(19-26(28)34)37-32(40)39-17-16-38(33(39)41)25-5-3-2-4-6-25/h2-14,19-20,35H,15-18,21H2,1H3,(H,37,40).

What are the key properties of N-[3-fluoro-4-[2-[4-[(2-methylperoxysulfanylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide?

N-[3-fluoro-4-[2-[4-[(2-methylperoxysulfanylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide has a molecular weight of 659.77 g/mol, XLogP of 7.68, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[2-[4-[(2-methylperoxysulfanylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide is sourced from PubChem (CID 59684966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).