N-[[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide

C28H30N4O4S — CID 24954918

About N-[[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide

N-[[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide (PubChem CID 24954918) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide
• PubChem CID: 24954918
• Molecular Formula: C28H30N4O4S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.20
• IUPAC Name: N-[[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide
• SMILES: CCN(CC)CCNC(=O)C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(O)c2)c1)c1ccccc1
• InChI: InChI=1S/C28H30N4O4S/c1-3-32(4-2)16-15-30-27(34)21-37(36,26-11-6-5-7-12-26)31-28(35)24-17-23(19-29-20-24)14-13-22-9-8-10-25(33)18-22/h5-12,17-20,33H,3-4,15-16,21H2,1-2H3,(H,30,34)/t37-/m0/s1
• InChIKey: NYJYRSBTXJQBAK-QNGWXLTQSA-N
• XLogP: 3.31
• TPSA: 111.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide?

The IUPAC name of N-[[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide (CID 24954918) is N-[[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide?

The canonical SMILES for N-[[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide is CCN(CC)CCNC(=O)C[S@@](=O)(=NC(=O)c1cncc(C#Cc2cccc(O)c2)c1)c1ccccc1.

What is the InChIKey of N-[[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide?

The InChIKey is NYJYRSBTXJQBAK-QNGWXLTQSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-3-32(4-2)16-15-30-27(34)21-37(36,26-11-6-5-7-12-26)31-28(35)24-17-23(19-29-20-24)14-13-22-9-8-10-25(33)18-22/h5-12,17-20,33H,3-4,15-16,21H2,1-2H3,(H,30,34)/t37-/m0/s1.

What are the key properties of N-[[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide?

N-[[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-oxo-phenyl-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 24954918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).