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

C22H20FN3O4S — CID 2941308

IUPAC2-[[5-cyano-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCOc1cc(C2CC(=O)NC(SCC(=O)Nc3ccc(F)cc3)=C2C#N)ccc1O
InChIInChI=1S/C22H20FN3O4S/c1-2-30-19-9-13(3-8-18(19)27)16-10-20(28)26-22(17(16)11-24)31-12-21(29)25-15-6-4-14(23)5-7-15/h3-9,16,27H,2,10,12H2,1H3,(H,25,29)(H,26,28)
InChIKeyNXDFAWLXYXNSJX-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.64
Rot. Bonds7

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

2-[[5-cyano-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 2941308) has the molecular formula C22H20FN3O4S and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[[5-cyano-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-cyano-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID2941308
Molecular FormulaC22H20FN3O4S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC Name2-[[5-cyano-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCOc1cc(C2CC(=O)NC(SCC(=O)Nc3ccc(F)cc3)=C2C#N)ccc1O
InChIInChI=1S/C22H20FN3O4S/c1-2-30-19-9-13(3-8-18(19)27)16-10-20(28)26-22(17(16)11-24)31-12-21(29)25-15-6-4-14(23)5-7-15/h3-9,16,27H,2,10,12H2,1H3,(H,25,29)(H,26,28)
InChIKeyNXDFAWLXYXNSJX-UHFFFAOYSA-N
XLogP3.64
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-cyano-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 2941308) is 2-[[5-cyano-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-cyano-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-cyano-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is CCOc1cc(C2CC(=O)NC(SCC(=O)Nc3ccc(F)cc3)=C2C#N)ccc1O.
What is the InChIKey of 2-[[5-cyano-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is NXDFAWLXYXNSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S/c1-2-30-19-9-13(3-8-18(19)27)16-10-20(28)26-22(17(16)11-24)31-12-21(29)25-15-6-4-14(23)5-7-15/h3-9,16,27H,2,10,12H2,1H3,(H,25,29)(H,26,28).
What are the key properties of 2-[[5-cyano-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[5-cyano-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 441.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2941308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).