2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

C20H15FN4O4S — CID 3768789

IUPAC2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESN#CC1=C(SCC(=O)Nc2ccccc2[N+](=O)[O-])NC(=O)CC1c1ccccc1F
InChIInChI=1S/C20H15FN4O4S/c21-15-6-2-1-5-12(15)13-9-18(26)24-20(14(13)10-22)30-11-19(27)23-16-7-3-4-8-17(16)25(28)29/h1-8,13H,9,11H2,(H,23,27)(H,24,26)
InChIKeyYOEXVKHZDGGHFL-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.44
Rot. Bonds6

About 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 3768789) has the molecular formula C20H15FN4O4S and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
PubChem CID3768789
Molecular FormulaC20H15FN4O4S
Molecular Weight426.43 g/mol
Exact Mass426.08
IUPAC Name2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESN#CC1=C(SCC(=O)Nc2ccccc2[N+](=O)[O-])NC(=O)CC1c1ccccc1F
InChIInChI=1S/C20H15FN4O4S/c21-15-6-2-1-5-12(15)13-9-18(26)24-20(14(13)10-22)30-11-19(27)23-16-7-3-4-8-17(16)25(28)29/h1-8,13H,9,11H2,(H,23,27)(H,24,26)
InChIKeyYOEXVKHZDGGHFL-UHFFFAOYSA-N
XLogP3.44
TPSA125.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 3768789) is 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is N#CC1=C(SCC(=O)Nc2ccccc2[N+](=O)[O-])NC(=O)CC1c1ccccc1F.
What is the InChIKey of 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The InChIKey is YOEXVKHZDGGHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O4S/c21-15-6-2-1-5-12(15)13-9-18(26)24-20(14(13)10-22)30-11-19(27)23-16-7-3-4-8-17(16)25(28)29/h1-8,13H,9,11H2,(H,23,27)(H,24,26).
What are the key properties of 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 426.43 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 3768789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).