4-hydroxy-1-(4-hydroxybutyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-6-thiophen-2-ylquinoline-3-carboxamide

C26H26N2O5S — CID 127031716

IUPAC4-hydroxy-1-(4-hydroxybutyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-6-thiophen-2-ylquinoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(O)c3cc(-c4cccs4)ccc3n(CCCCO)c2=O)cc1
InChIInChI=1S/C26H26N2O5S/c1-33-19-9-6-17(7-10-19)16-27-25(31)23-24(30)20-15-18(22-5-4-14-34-22)8-11-21(20)28(26(23)32)12-2-3-13-29/h4-11,14-15,29-30H,2-3,12-13,16H2,1H3,(H,27,31)
InChIKeySORPVYIQXKCLFK-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.15
Rot. Bonds9

About 4-hydroxy-1-(4-hydroxybutyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-6-thiophen-2-ylquinoline-3-carboxamide

4-hydroxy-1-(4-hydroxybutyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-6-thiophen-2-ylquinoline-3-carboxamide (PubChem CID 127031716) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is 4-hydroxy-1-(4-hydroxybutyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-6-thiophen-2-ylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1-(4-hydroxybutyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-6-thiophen-2-ylquinoline-3-carboxamide
PubChem CID127031716
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name4-hydroxy-1-(4-hydroxybutyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-6-thiophen-2-ylquinoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(O)c3cc(-c4cccs4)ccc3n(CCCCO)c2=O)cc1
InChIInChI=1S/C26H26N2O5S/c1-33-19-9-6-17(7-10-19)16-27-25(31)23-24(30)20-15-18(22-5-4-14-34-22)8-11-21(20)28(26(23)32)12-2-3-13-29/h4-11,14-15,29-30H,2-3,12-13,16H2,1H3,(H,27,31)
InChIKeySORPVYIQXKCLFK-UHFFFAOYSA-N
XLogP4.15
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-1-(4-hydroxybutyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-6-thiophen-2-ylquinoline-3-carboxamide?
The IUPAC name of 4-hydroxy-1-(4-hydroxybutyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-6-thiophen-2-ylquinoline-3-carboxamide (CID 127031716) is 4-hydroxy-1-(4-hydroxybutyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-6-thiophen-2-ylquinoline-3-carboxamide.
What is the SMILES notation for 4-hydroxy-1-(4-hydroxybutyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-6-thiophen-2-ylquinoline-3-carboxamide?
The canonical SMILES for 4-hydroxy-1-(4-hydroxybutyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-6-thiophen-2-ylquinoline-3-carboxamide is COc1ccc(CNC(=O)c2c(O)c3cc(-c4cccs4)ccc3n(CCCCO)c2=O)cc1.
What is the InChIKey of 4-hydroxy-1-(4-hydroxybutyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-6-thiophen-2-ylquinoline-3-carboxamide?
The InChIKey is SORPVYIQXKCLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-33-19-9-6-17(7-10-19)16-27-25(31)23-24(30)20-15-18(22-5-4-14-34-22)8-11-21(20)28(26(23)32)12-2-3-13-29/h4-11,14-15,29-30H,2-3,12-13,16H2,1H3,(H,27,31).
What are the key properties of 4-hydroxy-1-(4-hydroxybutyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-6-thiophen-2-ylquinoline-3-carboxamide?
4-hydroxy-1-(4-hydroxybutyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-6-thiophen-2-ylquinoline-3-carboxamide has a molecular weight of 478.57 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(4-hydroxybutyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-6-thiophen-2-ylquinoline-3-carboxamide is sourced from PubChem (CID 127031716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).