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

C20H24N2O3S — CID 54473057

IUPAC5-butylsulfanyl-6-(4-methoxy-3-propoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCCCSc1cc(C#N)c(=O)[nH]c1-c1ccc(OC)c(OCCC)c1
InChIInChI=1S/C20H24N2O3S/c1-4-6-10-26-18-12-15(13-21)20(23)22-19(18)14-7-8-16(24-3)17(11-14)25-9-5-2/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,22,23)
InChIKeyXJQMXBBHXBOWNU-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.60
Rot. Bonds9

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

5-butylsulfanyl-6-(4-methoxy-3-propoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 54473057) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 5-butylsulfanyl-6-(4-methoxy-3-propoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-butylsulfanyl-6-(4-methoxy-3-propoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID54473057
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name5-butylsulfanyl-6-(4-methoxy-3-propoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCCCSc1cc(C#N)c(=O)[nH]c1-c1ccc(OC)c(OCCC)c1
InChIInChI=1S/C20H24N2O3S/c1-4-6-10-26-18-12-15(13-21)20(23)22-19(18)14-7-8-16(24-3)17(11-14)25-9-5-2/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,22,23)
InChIKeyXJQMXBBHXBOWNU-UHFFFAOYSA-N
XLogP4.60
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.60
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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Related Compounds

5-butylsulfanyl-6-(4-methoxy-3-propylphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 67884475
4-(3-butoxy-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585115
4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590243
4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile
CID 101039808
4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile
CID 50901663
4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588732
6-(2-methoxy-5-methylphenyl)-5-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82120107
5-[2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-pyridinyl]-2-methyl-1H-pyrrole-3-carbonitrile
CID 59292172
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
4-[3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586415
(3-methoxy-4-propoxyphenyl)methyl thiocyanate
CID 142224175
3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
CID 18224827

Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-6-(4-methoxy-3-propoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-butylsulfanyl-6-(4-methoxy-3-propoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile (CID 54473057) is 5-butylsulfanyl-6-(4-methoxy-3-propoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-butylsulfanyl-6-(4-methoxy-3-propoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-butylsulfanyl-6-(4-methoxy-3-propoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile is CCCCSc1cc(C#N)c(=O)[nH]c1-c1ccc(OC)c(OCCC)c1.
What is the InChIKey of 5-butylsulfanyl-6-(4-methoxy-3-propoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is XJQMXBBHXBOWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-4-6-10-26-18-12-15(13-21)20(23)22-19(18)14-7-8-16(24-3)17(11-14)25-9-5-2/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,22,23).
What are the key properties of 5-butylsulfanyl-6-(4-methoxy-3-propoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile?
5-butylsulfanyl-6-(4-methoxy-3-propoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 372.49 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-6-(4-methoxy-3-propoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 54473057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).