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

C17H18N2O3S — CID 2907788

IUPAC4-(1,3-benzodioxol-5-yl)-6-butylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCCCSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1
InChIInChI=1S/C17H18N2O3S/c1-2-3-6-23-17-13(9-18)12(8-16(20)19-17)11-4-5-14-15(7-11)22-10-21-14/h4-5,7,12H,2-3,6,8,10H2,1H3,(H,19,20)
InChIKeyZBRSFVFSHUOMSR-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.29
Rot. Bonds5

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

4-(1,3-benzodioxol-5-yl)-6-butylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 2907788) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6-butylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-6-butylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID2907788
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name4-(1,3-benzodioxol-5-yl)-6-butylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCCCSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1
InChIInChI=1S/C17H18N2O3S/c1-2-3-6-23-17-13(9-18)12(8-16(20)19-17)11-4-5-14-15(7-11)22-10-21-14/h4-5,7,12H,2-3,6,8,10H2,1H3,(H,19,20)
InChIKeyZBRSFVFSHUOMSR-UHFFFAOYSA-N
XLogP3.29
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-butylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-butylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 2907788) is 4-(1,3-benzodioxol-5-yl)-6-butylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6-butylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6-butylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is CCCCSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6-butylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is ZBRSFVFSHUOMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-2-3-6-23-17-13(9-18)12(8-16(20)19-17)11-4-5-14-15(7-11)22-10-21-14/h4-5,7,12H,2-3,6,8,10H2,1H3,(H,19,20).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-6-butylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
4-(1,3-benzodioxol-5-yl)-6-butylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 330.41 g/mol, XLogP of 3.29, 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-butylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 2907788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).