3-[5-(5-acetylthiophen-2-yl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one

C17H16N2O3S — CID 71570118

IUPAC3-[5-(5-acetylthiophen-2-yl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one
SMILESCC(=O)c1ccc(-c2cncc(C(=O)C3CCN(C)C3=O)c2)s1
InChIInChI=1S/C17H16N2O3S/c1-10(20)14-3-4-15(23-14)11-7-12(9-18-8-11)16(21)13-5-6-19(2)17(13)22/h3-4,7-9,13H,5-6H2,1-2H3
InChIKeyURTISLXWMYAVBG-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.67
Rot. Bonds4

About 3-[5-(5-acetylthiophen-2-yl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one

3-[5-(5-acetylthiophen-2-yl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one (PubChem CID 71570118) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-[5-(5-acetylthiophen-2-yl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[5-(5-acetylthiophen-2-yl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one
PubChem CID71570118
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name3-[5-(5-acetylthiophen-2-yl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one
SMILESCC(=O)c1ccc(-c2cncc(C(=O)C3CCN(C)C3=O)c2)s1
InChIInChI=1S/C17H16N2O3S/c1-10(20)14-3-4-15(23-14)11-7-12(9-18-8-11)16(21)13-5-6-19(2)17(13)22/h3-4,7-9,13H,5-6H2,1-2H3
InChIKeyURTISLXWMYAVBG-UHFFFAOYSA-N
XLogP2.67
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-acetylthiophen-2-yl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[5-(5-acetylthiophen-2-yl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one (CID 71570118) is 3-[5-(5-acetylthiophen-2-yl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[5-(5-acetylthiophen-2-yl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[5-(5-acetylthiophen-2-yl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one is CC(=O)c1ccc(-c2cncc(C(=O)C3CCN(C)C3=O)c2)s1.
What is the InChIKey of 3-[5-(5-acetylthiophen-2-yl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one?
The InChIKey is URTISLXWMYAVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-10(20)14-3-4-15(23-14)11-7-12(9-18-8-11)16(21)13-5-6-19(2)17(13)22/h3-4,7-9,13H,5-6H2,1-2H3.
What are the key properties of 3-[5-(5-acetylthiophen-2-yl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one?
3-[5-(5-acetylthiophen-2-yl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one has a molecular weight of 328.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-acetylthiophen-2-yl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 71570118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).