1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile

C18H20N2O3S — CID 19118702

IUPAC1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C(=O)c2cccs2)c(C)c(C#N)c1=O
InChIInChI=1S/C18H20N2O3S/c1-3-4-5-6-9-20-17(22)13(11-19)12(2)15(18(20)23)16(21)14-8-7-10-24-14/h7-8,10,23H,3-6,9H2,1-2H3
InChIKeyLVKGERSFXPPNEH-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.61
Rot. Bonds7

About 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile

1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile (PubChem CID 19118702) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile
PubChem CID19118702
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C(=O)c2cccs2)c(C)c(C#N)c1=O
InChIInChI=1S/C18H20N2O3S/c1-3-4-5-6-9-20-17(22)13(11-19)12(2)15(18(20)23)16(21)14-8-7-10-24-14/h7-8,10,23H,3-6,9H2,1-2H3
InChIKeyLVKGERSFXPPNEH-UHFFFAOYSA-N
XLogP3.61
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile?
The IUPAC name of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile (CID 19118702) is 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile is CCCCCCn1c(O)c(C(=O)c2cccs2)c(C)c(C#N)c1=O.
What is the InChIKey of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile?
The InChIKey is LVKGERSFXPPNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-3-4-5-6-9-20-17(22)13(11-19)12(2)15(18(20)23)16(21)14-8-7-10-24-14/h7-8,10,23H,3-6,9H2,1-2H3.
What are the key properties of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile?
1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile has a molecular weight of 344.44 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19118702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).