N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide

C19H19N3O5S — CID 163541228

About N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide

N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide (PubChem CID 163541228) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide
• PubChem CID: 163541228
• Molecular Formula: C19H19N3O5S
• Molecular Weight: 401.44 g/mol
• Exact Mass: 401.10
• IUPAC Name: N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide
• SMILES: C[S@@](=O)(CC(=O)NCCO)=NC(=O)c1cncc(C#Cc2cccc(O)c2)c1
• InChI: InChI=1S/C19H19N3O5S/c1-28(27,13-18(25)21-7-8-23)22-19(26)16-9-15(11-20-12-16)6-5-14-3-2-4-17(24)10-14/h2-4,9-12,23-24H,7-8,13H2,1H3,(H,21,25)/t28-/m1/s1
• InChIKey: FBGCHRHOEVYWCC-MUUNZHRXSA-N
• XLogP: 0.53
• TPSA: 128.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.44
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	3
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-hydroxyethylamino)-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide?

The IUPAC name of N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide (CID 163541228) is N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide is C[S@@](=O)(CC(=O)NCCO)=NC(=O)c1cncc(C#Cc2cccc(O)c2)c1.

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

The InChIKey is FBGCHRHOEVYWCC-MUUNZHRXSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-28(27,13-18(25)21-7-8-23)22-19(26)16-9-15(11-20-12-16)6-5-14-3-2-4-17(24)10-14/h2-4,9-12,23-24H,7-8,13H2,1H3,(H,21,25)/t28-/m1/s1.

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

N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide has a molecular weight of 401.44 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(2-hydroxyethylamino)-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 163541228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).