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

C17H16N4OS — CID 169393562

IUPAC2-amino-4-(3-butylsulfanylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESCCCCSc1cccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C17H16N4OS/c1-2-3-7-23-12-6-4-5-11(8-12)15-13(9-18)16(20)21-17(22)14(15)10-19/h4-6,8H,2-3,7H2,1H3,(H3,20,21,22)
InChIKeyAKUSNUJCJFZLSA-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.26
Rot. Bonds5

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

2-amino-4-(3-butylsulfanylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169393562) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-amino-4-(3-butylsulfanylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-butylsulfanylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169393562
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name2-amino-4-(3-butylsulfanylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESCCCCSc1cccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C17H16N4OS/c1-2-3-7-23-12-6-4-5-11(8-12)15-13(9-18)16(20)21-17(22)14(15)10-19/h4-6,8H,2-3,7H2,1H3,(H3,20,21,22)
InChIKeyAKUSNUJCJFZLSA-UHFFFAOYSA-N
XLogP3.26
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.26
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-6-oxo-4-(3-pentylsulfanylphenyl)-1H-pyridine-3,5-dicarbonitrile
CID 169393575
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-4-(3-butylsulfanylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(3-butylsulfanylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169393562) is 2-amino-4-(3-butylsulfanylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(3-butylsulfanylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(3-butylsulfanylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is CCCCSc1cccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c1.
What is the InChIKey of 2-amino-4-(3-butylsulfanylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is AKUSNUJCJFZLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-2-3-7-23-12-6-4-5-11(8-12)15-13(9-18)16(20)21-17(22)14(15)10-19/h4-6,8H,2-3,7H2,1H3,(H3,20,21,22).
What are the key properties of 2-amino-4-(3-butylsulfanylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-(3-butylsulfanylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 324.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-butylsulfanylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169393562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).