5-butylsulfanyl-6-(4-methoxy-3-propylphenyl)-2-oxo-1H-pyridine-3-carbonitrile

C20H24N2O2S — CID 67884475

IUPAC5-butylsulfanyl-6-(4-methoxy-3-propylphenyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCCCSc1cc(C#N)c(=O)[nH]c1-c1ccc(OC)c(CCC)c1
InChIInChI=1S/C20H24N2O2S/c1-4-6-10-25-18-12-16(13-21)20(23)22-19(18)15-8-9-17(24-3)14(11-15)7-5-2/h8-9,11-12H,4-7,10H2,1-3H3,(H,22,23)
InChIKeyQLJBPXPDMBACHU-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.77
Rot. Bonds8

About 5-butylsulfanyl-6-(4-methoxy-3-propylphenyl)-2-oxo-1H-pyridine-3-carbonitrile

5-butylsulfanyl-6-(4-methoxy-3-propylphenyl)-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 67884475) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 5-butylsulfanyl-6-(4-methoxy-3-propylphenyl)-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-butylsulfanyl-6-(4-methoxy-3-propylphenyl)-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID67884475
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name5-butylsulfanyl-6-(4-methoxy-3-propylphenyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCCCSc1cc(C#N)c(=O)[nH]c1-c1ccc(OC)c(CCC)c1
InChIInChI=1S/C20H24N2O2S/c1-4-6-10-25-18-12-16(13-21)20(23)22-19(18)15-8-9-17(24-3)14(11-15)7-5-2/h8-9,11-12H,4-7,10H2,1-3H3,(H,22,23)
InChIKeyQLJBPXPDMBACHU-UHFFFAOYSA-N
XLogP4.77
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-butylsulfanyl-6-(4-methoxy-3-propoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 54473057
4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile
CID 101039808
4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile
CID 50901663
5-butyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 10330159
6-(2-methoxy-5-methylphenyl)-5-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82120107
4-(difluoromethyl)-1-methoxy-2-propylbenzene
CID 165125714
1-methoxy-2-(4-methoxy-3-propylphenyl)-4-propylbenzene
CID 45267390
5-methyl-2-oxo-6-(4-propan-2-ylphenyl)-1H-pyridine-3-carbonitrile
CID 82119661
1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene
CID 53240944
6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile
CID 14914662
4-(3-butoxy-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585115
1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79875212

Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-6-(4-methoxy-3-propylphenyl)-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-butylsulfanyl-6-(4-methoxy-3-propylphenyl)-2-oxo-1H-pyridine-3-carbonitrile (CID 67884475) is 5-butylsulfanyl-6-(4-methoxy-3-propylphenyl)-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-butylsulfanyl-6-(4-methoxy-3-propylphenyl)-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-butylsulfanyl-6-(4-methoxy-3-propylphenyl)-2-oxo-1H-pyridine-3-carbonitrile is CCCCSc1cc(C#N)c(=O)[nH]c1-c1ccc(OC)c(CCC)c1.
What is the InChIKey of 5-butylsulfanyl-6-(4-methoxy-3-propylphenyl)-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is QLJBPXPDMBACHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-4-6-10-25-18-12-16(13-21)20(23)22-19(18)15-8-9-17(24-3)14(11-15)7-5-2/h8-9,11-12H,4-7,10H2,1-3H3,(H,22,23).
What are the key properties of 5-butylsulfanyl-6-(4-methoxy-3-propylphenyl)-2-oxo-1H-pyridine-3-carbonitrile?
5-butylsulfanyl-6-(4-methoxy-3-propylphenyl)-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 356.49 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-6-(4-methoxy-3-propylphenyl)-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 67884475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).