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

C27H28N2O4S — CID 127031717

IUPAC4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1-pentyl-6-thiophen-2-ylquinoline-3-carboxamide
SMILESCCCCCn1c(=O)c(C(=O)NCc2ccc(OC)cc2)c(O)c2cc(-c3cccs3)ccc21
InChIInChI=1S/C27H28N2O4S/c1-3-4-5-14-29-22-13-10-19(23-7-6-15-34-23)16-21(22)25(30)24(27(29)32)26(31)28-17-18-8-11-20(33-2)12-9-18/h6-13,15-16,30H,3-5,14,17H2,1-2H3,(H,28,31)
InChIKeyFSTDWJMZWDTNAI-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.56
Rot. Bonds9

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

4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1-pentyl-6-thiophen-2-ylquinoline-3-carboxamide (PubChem CID 127031717) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1-pentyl-6-thiophen-2-ylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1-pentyl-6-thiophen-2-ylquinoline-3-carboxamide
PubChem CID127031717
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1-pentyl-6-thiophen-2-ylquinoline-3-carboxamide
SMILESCCCCCn1c(=O)c(C(=O)NCc2ccc(OC)cc2)c(O)c2cc(-c3cccs3)ccc21
InChIInChI=1S/C27H28N2O4S/c1-3-4-5-14-29-22-13-10-19(23-7-6-15-34-23)16-21(22)25(30)24(27(29)32)26(31)28-17-18-8-11-20(33-2)12-9-18/h6-13,15-16,30H,3-5,14,17H2,1-2H3,(H,28,31)
InChIKeyFSTDWJMZWDTNAI-UHFFFAOYSA-N
XLogP5.56
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1-pentyl-6-thiophen-2-ylquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1-pentyl-6-thiophen-2-ylquinoline-3-carboxamide?
The IUPAC name of 4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1-pentyl-6-thiophen-2-ylquinoline-3-carboxamide (CID 127031717) is 4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1-pentyl-6-thiophen-2-ylquinoline-3-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1-pentyl-6-thiophen-2-ylquinoline-3-carboxamide?
The canonical SMILES for 4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1-pentyl-6-thiophen-2-ylquinoline-3-carboxamide is CCCCCn1c(=O)c(C(=O)NCc2ccc(OC)cc2)c(O)c2cc(-c3cccs3)ccc21.
What is the InChIKey of 4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1-pentyl-6-thiophen-2-ylquinoline-3-carboxamide?
The InChIKey is FSTDWJMZWDTNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-3-4-5-14-29-22-13-10-19(23-7-6-15-34-23)16-21(22)25(30)24(27(29)32)26(31)28-17-18-8-11-20(33-2)12-9-18/h6-13,15-16,30H,3-5,14,17H2,1-2H3,(H,28,31).
What are the key properties of 4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1-pentyl-6-thiophen-2-ylquinoline-3-carboxamide?
4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1-pentyl-6-thiophen-2-ylquinoline-3-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1-pentyl-6-thiophen-2-ylquinoline-3-carboxamide is sourced from PubChem (CID 127031717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).