2-amino-6-oxo-4-(3-pentylsulfanylphenyl)-1H-pyridine-3,5-dicarbonitrile

C18H18N4OS — CID 169393575

IUPAC2-amino-6-oxo-4-(3-pentylsulfanylphenyl)-1H-pyridine-3,5-dicarbonitrile
SMILESCCCCCSc1cccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C18H18N4OS/c1-2-3-4-8-24-13-7-5-6-12(9-13)16-14(10-19)17(21)22-18(23)15(16)11-20/h5-7,9H,2-4,8H2,1H3,(H3,21,22,23)
InChIKeyIEJHVYOYWAFVBX-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.65
Rot. Bonds6

About 2-amino-6-oxo-4-(3-pentylsulfanylphenyl)-1H-pyridine-3,5-dicarbonitrile

2-amino-6-oxo-4-(3-pentylsulfanylphenyl)-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169393575) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-amino-6-oxo-4-(3-pentylsulfanylphenyl)-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-oxo-4-(3-pentylsulfanylphenyl)-1H-pyridine-3,5-dicarbonitrile
PubChem CID169393575
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name2-amino-6-oxo-4-(3-pentylsulfanylphenyl)-1H-pyridine-3,5-dicarbonitrile
SMILESCCCCCSc1cccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C18H18N4OS/c1-2-3-4-8-24-13-7-5-6-12(9-13)16-14(10-19)17(21)22-18(23)15(16)11-20/h5-7,9H,2-4,8H2,1H3,(H3,21,22,23)
InChIKeyIEJHVYOYWAFVBX-UHFFFAOYSA-N
XLogP3.65
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(3-butylsulfanylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393562
2-amino-4-(4-methyl-3-pentoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393789
2-amino-4-(4-hex-1-ynylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395366
2-amino-4-[3-(3-hydroxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393913
3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid
CID 169393283
2-amino-4-[3-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395402
2-amino-4-[3-(4-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393882
ethyl 3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propanoate
CID 169394983
2-amino-4-[3-(furan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393411
2-amino-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393917
2-amino-4-(4-tert-butylsulfanylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395684
2-amino-4-(4-methoxy-3-phenylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395414

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-oxo-4-(3-pentylsulfanylphenyl)-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-oxo-4-(3-pentylsulfanylphenyl)-1H-pyridine-3,5-dicarbonitrile (CID 169393575) is 2-amino-6-oxo-4-(3-pentylsulfanylphenyl)-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-oxo-4-(3-pentylsulfanylphenyl)-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-oxo-4-(3-pentylsulfanylphenyl)-1H-pyridine-3,5-dicarbonitrile is CCCCCSc1cccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c1.
What is the InChIKey of 2-amino-6-oxo-4-(3-pentylsulfanylphenyl)-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is IEJHVYOYWAFVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-2-3-4-8-24-13-7-5-6-12(9-13)16-14(10-19)17(21)22-18(23)15(16)11-20/h5-7,9H,2-4,8H2,1H3,(H3,21,22,23).
What are the key properties of 2-amino-6-oxo-4-(3-pentylsulfanylphenyl)-1H-pyridine-3,5-dicarbonitrile?
2-amino-6-oxo-4-(3-pentylsulfanylphenyl)-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 338.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-oxo-4-(3-pentylsulfanylphenyl)-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169393575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).