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

C16H16N2O3S — CID 3777061

IUPAC4-(1,3-benzodioxol-5-yl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCCSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1
InChIInChI=1S/C16H16N2O3S/c1-2-5-22-16-12(8-17)11(7-15(19)18-16)10-3-4-13-14(6-10)21-9-20-13/h3-4,6,11H,2,5,7,9H2,1H3,(H,18,19)
InChIKeyYELITOHGUUAQDI-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.90
Rot. Bonds4

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

4-(1,3-benzodioxol-5-yl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 3777061) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID3777061
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCCSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1
InChIInChI=1S/C16H16N2O3S/c1-2-5-22-16-12(8-17)11(7-15(19)18-16)10-3-4-13-14(6-10)21-9-20-13/h3-4,6,11H,2,5,7,9H2,1H3,(H,18,19)
InChIKeyYELITOHGUUAQDI-UHFFFAOYSA-N
XLogP2.90
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 3777061) is 4-(1,3-benzodioxol-5-yl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is CCCSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is YELITOHGUUAQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-2-5-22-16-12(8-17)11(7-15(19)18-16)10-3-4-13-14(6-10)21-9-20-13/h3-4,6,11H,2,5,7,9H2,1H3,(H,18,19).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
4-(1,3-benzodioxol-5-yl)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 316.38 g/mol, XLogP of 2.90, 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)-2-oxo-6-propylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 3777061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).