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

C23H21N3O5S — CID 660056

IUPAC2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)CC(=O)N2)cc1
InChIInChI=1S/C23H21N3O5S/c1-2-29-16-6-4-15(5-7-16)25-22(28)12-32-23-18(11-24)17(10-21(27)26-23)14-3-8-19-20(9-14)31-13-30-19/h3-9,17H,2,10,12-13H2,1H3,(H,25,28)(H,26,27)
InChIKeyZUHSVHUZYLIAEF-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.52
Rot. Bonds7

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

2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 660056) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
PubChem CID660056
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)CC(=O)N2)cc1
InChIInChI=1S/C23H21N3O5S/c1-2-29-16-6-4-15(5-7-16)25-22(28)12-32-23-18(11-24)17(10-21(27)26-23)14-3-8-19-20(9-14)31-13-30-19/h3-9,17H,2,10,12-13H2,1H3,(H,25,28)(H,26,27)
InChIKeyZUHSVHUZYLIAEF-UHFFFAOYSA-N
XLogP3.52
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 660056) is 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)CC(=O)N2)cc1.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is ZUHSVHUZYLIAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-2-29-16-6-4-15(5-7-16)25-22(28)12-32-23-18(11-24)17(10-21(27)26-23)14-3-8-19-20(9-14)31-13-30-19/h3-9,17H,2,10,12-13H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 451.50 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 660056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).