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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-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
SMILESC.CC(C)n1c(=O)c(C(=O)NCCCN2CCCCC2)c(O)c2ccsc21.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=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
InChIKeyRJFMLFOLWHHBFI-UHFFFAOYSA-N
MW585.68 g/mol
LogP2.34
Rot. Bonds11

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 Name4-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 CID160641421
Molecular FormulaC26H39N3O10S
Molecular Weight585.68 g/mol
Exact Mass585.24
IUPAC Name4-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
SMILESC.CC(C)n1c(=O)c(C(=O)NCCCN2CCCCC2)c(O)c2ccsc21.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=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
InChIKeyRJFMLFOLWHHBFI-UHFFFAOYSA-N
XLogP2.34
TPSA206.70 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 52.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).

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