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

C18H20N2O3S — CID 3610667

IUPAC4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCC(C)CCSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1
InChIInChI=1S/C18H20N2O3S/c1-11(2)5-6-24-18-14(9-19)13(8-17(21)20-18)12-3-4-15-16(7-12)23-10-22-15/h3-4,7,11,13H,5-6,8,10H2,1-2H3,(H,20,21)
InChIKeyYLGFSJLXFGFGJF-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.53
Rot. Bonds5

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

4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 3610667) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID3610667
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCC(C)CCSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1
InChIInChI=1S/C18H20N2O3S/c1-11(2)5-6-24-18-14(9-19)13(8-17(21)20-18)12-3-4-15-16(7-12)23-10-22-15/h3-4,7,11,13H,5-6,8,10H2,1-2H3,(H,20,21)
InChIKeyYLGFSJLXFGFGJF-UHFFFAOYSA-N
XLogP3.53
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.53
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)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 3610667) is 4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is CC(C)CCSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is YLGFSJLXFGFGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-11(2)5-6-24-18-14(9-19)13(8-17(21)20-18)12-3-4-15-16(7-12)23-10-22-15/h3-4,7,11,13H,5-6,8,10H2,1-2H3,(H,20,21).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 344.44 g/mol, XLogP of 3.53, 5 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-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 3610667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).