5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carboxamide

C14H13NO4S — CID 44592482

IUPAC5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(=S)c(O)co2)cc1
InChIInChI=1S/C14H13NO4S/c1-18-10-4-2-9(3-5-10)7-15-14(17)12-6-13(20)11(16)8-19-12/h2-6,8,16H,7H2,1H3,(H,15,17)
InChIKeyLEYALAQCHLCNCR-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.65
Rot. Bonds4

About 5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carboxamide

5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carboxamide (PubChem CID 44592482) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carboxamide.

Molecular Properties

Compound Name5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carboxamide
PubChem CID44592482
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(=S)c(O)co2)cc1
InChIInChI=1S/C14H13NO4S/c1-18-10-4-2-9(3-5-10)7-15-14(17)12-6-13(20)11(16)8-19-12/h2-6,8,16H,7H2,1H3,(H,15,17)
InChIKeyLEYALAQCHLCNCR-UHFFFAOYSA-N
XLogP2.65
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-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 5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carboxamide?
The IUPAC name of 5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carboxamide (CID 44592482) is 5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carboxamide.
What is the SMILES notation for 5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carboxamide?
The canonical SMILES for 5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carboxamide is COc1ccc(CNC(=O)c2cc(=S)c(O)co2)cc1.
What is the InChIKey of 5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carboxamide?
The InChIKey is LEYALAQCHLCNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-18-10-4-2-9(3-5-10)7-15-14(17)12-6-13(20)11(16)8-19-12/h2-6,8,16H,7H2,1H3,(H,15,17).
What are the key properties of 5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carboxamide?
5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carboxamide has a molecular weight of 291.33 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carboxamide is sourced from PubChem (CID 44592482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).