2-(4-methylphenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide

C17H16N2O3S — CID 3749684

IUPAC2-(4-methylphenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide
SMILESCc1ccc(Oc2ncccc2C(=O)NC2CCSC2=O)cc1
InChIInChI=1S/C17H16N2O3S/c1-11-4-6-12(7-5-11)22-16-13(3-2-9-18-16)15(20)19-14-8-10-23-17(14)21/h2-7,9,14H,8,10H2,1H3,(H,19,20)
InChIKeyWFSKTCABLOEWSA-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.94
Rot. Bonds4

About 2-(4-methylphenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide

2-(4-methylphenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide (PubChem CID 3749684) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-methylphenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide
PubChem CID3749684
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-(4-methylphenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide
SMILESCc1ccc(Oc2ncccc2C(=O)NC2CCSC2=O)cc1
InChIInChI=1S/C17H16N2O3S/c1-11-4-6-12(7-5-11)22-16-13(3-2-9-18-16)15(20)19-14-8-10-23-17(14)21/h2-7,9,14H,8,10H2,1H3,(H,19,20)
InChIKeyWFSKTCABLOEWSA-UHFFFAOYSA-N
XLogP2.94
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide?
The IUPAC name of 2-(4-methylphenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide (CID 3749684) is 2-(4-methylphenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-methylphenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4-methylphenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide is Cc1ccc(Oc2ncccc2C(=O)NC2CCSC2=O)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide?
The InChIKey is WFSKTCABLOEWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-11-4-6-12(7-5-11)22-16-13(3-2-9-18-16)15(20)19-14-8-10-23-17(14)21/h2-7,9,14H,8,10H2,1H3,(H,19,20).
What are the key properties of 2-(4-methylphenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide?
2-(4-methylphenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-N-(2-oxothiolan-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 3749684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).