6-amino-N-[butyl-[3-[ditert-butyl(methylsulfinyl)silyl]propyl]-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide

C36H50N4O5S2Si — CID 147285002

About 6-amino-N-[butyl-[3-[ditert-butyl(methylsulfinyl)silyl]propyl]-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide

6-amino-N-[butyl-[3-[ditert-butyl(methylsulfinyl)silyl]propyl]-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 147285002) has the molecular formula C36H50N4O5S2Si and a molecular weight of 711.04 g/mol. Its IUPAC name is 6-amino-N-[butyl-[3-[ditert-butyl(methylsulfinyl)silyl]propyl]-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-amino-N-[butyl-[3-[ditert-butyl(methylsulfinyl)silyl]propyl]-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide
• PubChem CID: 147285002
• Molecular Formula: C36H50N4O5S2Si
• Molecular Weight: 711.04 g/mol
• Exact Mass: 710.30
• IUPAC Name: 6-amino-N-[butyl-[3-[ditert-butyl(methylsulfinyl)silyl]propyl]-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide
• SMILES: CCCCS(=O)(CCC[Si](S(C)=O)(C(C)(C)C)C(C)(C)C)=NC(=O)c1cnc(N)c(C#Cc2cccc(NC(=O)c3occc3C)c2)c1
• InChI: InChI=1S/C36H50N4O5S2Si/c1-10-11-20-47(44,21-13-22-48(46(9)43,35(3,4)5)36(6,7)8)40-33(41)29-24-28(32(37)38-25-29)17-16-27-14-12-15-30(23-27)39-34(42)31-26(2)18-19-45-31/h12,14-15,18-19,23-25H,10-11,13,20-22H2,1-9H3,(H2,37,38)(H,39,42)
• InChIKey: CTBIGEOFZVSZFK-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 144.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.04
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[butyl-[3-[ditert-butyl(methylsulfinyl)silyl]propyl]-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?

The IUPAC name of 6-amino-N-[butyl-[3-[ditert-butyl(methylsulfinyl)silyl]propyl]-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide (CID 147285002) is 6-amino-N-[butyl-[3-[ditert-butyl(methylsulfinyl)silyl]propyl]-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-amino-N-[butyl-[3-[ditert-butyl(methylsulfinyl)silyl]propyl]-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?

The canonical SMILES for 6-amino-N-[butyl-[3-[ditert-butyl(methylsulfinyl)silyl]propyl]-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide is CCCCS(=O)(CCC[Si](S(C)=O)(C(C)(C)C)C(C)(C)C)=NC(=O)c1cnc(N)c(C#Cc2cccc(NC(=O)c3occc3C)c2)c1.

What is the InChIKey of 6-amino-N-[butyl-[3-[ditert-butyl(methylsulfinyl)silyl]propyl]-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?

The InChIKey is CTBIGEOFZVSZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O5S2Si/c1-10-11-20-47(44,21-13-22-48(46(9)43,35(3,4)5)36(6,7)8)40-33(41)29-24-28(32(37)38-25-29)17-16-27-14-12-15-30(23-27)39-34(42)31-26(2)18-19-45-31/h12,14-15,18-19,23-25H,10-11,13,20-22H2,1-9H3,(H2,37,38)(H,39,42).

What are the key properties of 6-amino-N-[butyl-[3-[ditert-butyl(methylsulfinyl)silyl]propyl]-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?

6-amino-N-[butyl-[3-[ditert-butyl(methylsulfinyl)silyl]propyl]-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 711.04 g/mol, XLogP of 7.94, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[butyl-[3-[ditert-butyl(methylsulfinyl)silyl]propyl]-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 147285002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).