4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;methane

C26H39N3O10S — CID 160641421

About 4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;methane

4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;methane (PubChem CID 160641421) has the molecular formula C26H39N3O10S and a molecular weight of 585.68 g/mol. Its IUPAC name is 4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;methane.

Molecular Properties

• Compound Name: 4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;methane
• PubChem CID: 160641421
• Molecular Formula: C26H39N3O10S
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.24
• IUPAC Name: 4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;methane
• SMILES: C.CC(C)n1c(=O)c(C(=O)NCCCN2CCCCC2)c(O)c2ccsc21.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H27N3O3S.C6H8O7.CH4/c1-13(2)22-18(25)15(16(23)14-7-12-26-19(14)22)17(24)20-8-6-11-21-9-4-3-5-10-21;7-3(8)1-6(13,5(11)12)2-4(9)10;/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H4
• InChIKey: RJFMLFOLWHHBFI-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 206.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;methane?

The IUPAC name of 4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;methane (CID 160641421) is 4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;methane.

What is the SMILES notation for 4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;methane?

The canonical SMILES for 4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;methane is C.CC(C)n1c(=O)c(C(=O)NCCCN2CCCCC2)c(O)c2ccsc21.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;methane?

The InChIKey is RJFMLFOLWHHBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S.C6H8O7.CH4/c1-13(2)22-18(25)15(16(23)14-7-12-26-19(14)22)17(24)20-8-6-11-21-9-4-3-5-10-21;7-3(8)1-6(13,5(11)12)2-4(9)10;/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H4.

What are the key properties of 4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;methane?

4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;methane has a molecular weight of 585.68 g/mol, XLogP of 2.34, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;methane is sourced from PubChem (CID 160641421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).