methyl 6-(5-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate

C20H21NO6S — CID 162785843

IUPACmethyl 6-(5-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1nc(C#CCCCOS(C)(=O)=O)ccc1OCc1ccccc1
InChIInChI=1S/C20H21NO6S/c1-25-20(22)19-18(26-15-16-9-5-3-6-10-16)13-12-17(21-19)11-7-4-8-14-27-28(2,23)24/h3,5-6,9-10,12-13H,4,8,14-15H2,1-2H3
InChIKeyGLLJHCVXLNWGMY-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.56
Rot. Bonds8

About methyl 6-(5-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate

methyl 6-(5-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate (PubChem CID 162785843) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is methyl 6-(5-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(5-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate
PubChem CID162785843
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Namemethyl 6-(5-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1nc(C#CCCCOS(C)(=O)=O)ccc1OCc1ccccc1
InChIInChI=1S/C20H21NO6S/c1-25-20(22)19-18(26-15-16-9-5-3-6-10-16)13-12-17(21-19)11-7-4-8-14-27-28(2,23)24/h3,5-6,9-10,12-13H,4,8,14-15H2,1-2H3
InChIKeyGLLJHCVXLNWGMY-UHFFFAOYSA-N
XLogP2.56
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 6-(5-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate 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 methyl 6-(5-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate?
The IUPAC name of methyl 6-(5-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate (CID 162785843) is methyl 6-(5-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(5-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate?
The canonical SMILES for methyl 6-(5-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate is COC(=O)c1nc(C#CCCCOS(C)(=O)=O)ccc1OCc1ccccc1.
What is the InChIKey of methyl 6-(5-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate?
The InChIKey is GLLJHCVXLNWGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-25-20(22)19-18(26-15-16-9-5-3-6-10-16)13-12-17(21-19)11-7-4-8-14-27-28(2,23)24/h3,5-6,9-10,12-13H,4,8,14-15H2,1-2H3.
What are the key properties of methyl 6-(5-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate?
methyl 6-(5-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(5-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate is sourced from PubChem (CID 162785843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).