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

C23H22FN3O3S — CID 2941361

IUPAC2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSC2=C(C#N)C(c3ccccc3F)CC(=O)N2)cc1
InChIInChI=1S/C23H22FN3O3S/c1-30-16-8-6-15(7-9-16)10-11-26-22(29)14-31-23-19(13-25)18(12-21(28)27-23)17-4-2-3-5-20(17)24/h2-9,18H,10-12,14H2,1H3,(H,26,29)(H,27,28)
InChIKeyOXAMCWVGUYSUNR-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.27
Rot. Bonds8

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

2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 2941361) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID2941361
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSC2=C(C#N)C(c3ccccc3F)CC(=O)N2)cc1
InChIInChI=1S/C23H22FN3O3S/c1-30-16-8-6-15(7-9-16)10-11-26-22(29)14-31-23-19(13-25)18(12-21(28)27-23)17-4-2-3-5-20(17)24/h2-9,18H,10-12,14H2,1H3,(H,26,29)(H,27,28)
InChIKeyOXAMCWVGUYSUNR-UHFFFAOYSA-N
XLogP3.27
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 2941361) is 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]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-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CSC2=C(C#N)C(c3ccccc3F)CC(=O)N2)cc1.
What is the InChIKey of 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is OXAMCWVGUYSUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-30-16-8-6-15(7-9-16)10-11-26-22(29)14-31-23-19(13-25)18(12-21(28)27-23)17-4-2-3-5-20(17)24/h2-9,18H,10-12,14H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 439.51 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 2941361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).