4-(1,3-benzodioxol-5-yl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

C17H16N2O3S — CID 3612015

IUPAC4-(1,3-benzodioxol-5-yl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC=C(C)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1
InChIInChI=1S/C17H16N2O3S/c1-10(2)8-23-17-13(7-18)12(6-16(20)19-17)11-3-4-14-15(5-11)22-9-21-14/h3-5,12H,1,6,8-9H2,2H3,(H,19,20)
InChIKeyQHJUTGWSZREWIP-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.06
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

4-(1,3-benzodioxol-5-yl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 3612015) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID3612015
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name4-(1,3-benzodioxol-5-yl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC=C(C)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1
InChIInChI=1S/C17H16N2O3S/c1-10(2)8-23-17-13(7-18)12(6-16(20)19-17)11-3-4-14-15(5-11)22-9-21-14/h3-5,12H,1,6,8-9H2,2H3,(H,19,20)
InChIKeyQHJUTGWSZREWIP-UHFFFAOYSA-N
XLogP3.06
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 3612015) is 4-(1,3-benzodioxol-5-yl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is C=C(C)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is QHJUTGWSZREWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-10(2)8-23-17-13(7-18)12(6-16(20)19-17)11-3-4-14-15(5-11)22-9-21-14/h3-5,12H,1,6,8-9H2,2H3,(H,19,20).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
4-(1,3-benzodioxol-5-yl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 328.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 3612015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).