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

C23H21N3O4S — CID 660069

IUPAC2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)CC(=O)N2)cc1C
InChIInChI=1S/C23H21N3O4S/c1-13-3-5-16(7-14(13)2)25-22(28)11-31-23-18(10-24)17(9-21(27)26-23)15-4-6-19-20(8-15)30-12-29-19/h3-8,17H,9,11-12H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyDCSBQDUOBRAFDR-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.74
Rot. Bonds5

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

2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 660069) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 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-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID660069
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)CC(=O)N2)cc1C
InChIInChI=1S/C23H21N3O4S/c1-13-3-5-16(7-14(13)2)25-22(28)11-31-23-18(10-24)17(9-21(27)26-23)15-4-6-19-20(8-15)30-12-29-19/h3-8,17H,9,11-12H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyDCSBQDUOBRAFDR-UHFFFAOYSA-N
XLogP3.74
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide (CID 660069) is 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)CC(=O)N2)cc1C.
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-(3,4-dimethylphenyl)acetamide?
The InChIKey is DCSBQDUOBRAFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-13-3-5-16(7-14(13)2)25-22(28)11-31-23-18(10-24)17(9-21(27)26-23)15-4-6-19-20(8-15)30-12-29-19/h3-8,17H,9,11-12H2,1-2H3,(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-(3,4-dimethylphenyl)acetamide?
2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 435.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 660069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).