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

C17H18N2O3S — CID 19115489

IUPAC6-hydroxy-4-methyl-2-oxo-1-pentyl-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile
SMILESCCCCCn1c(O)c(C(=O)c2cccs2)c(C)c(C#N)c1=O
InChIInChI=1S/C17H18N2O3S/c1-3-4-5-8-19-16(21)12(10-18)11(2)14(17(19)22)15(20)13-7-6-9-23-13/h6-7,9,22H,3-5,8H2,1-2H3
InChIKeyOVCRRNLYMAFLBH-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.22
Rot. Bonds6

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

6-hydroxy-4-methyl-2-oxo-1-pentyl-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile (PubChem CID 19115489) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-2-oxo-1-pentyl-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-2-oxo-1-pentyl-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile
PubChem CID19115489
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name6-hydroxy-4-methyl-2-oxo-1-pentyl-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile
SMILESCCCCCn1c(O)c(C(=O)c2cccs2)c(C)c(C#N)c1=O
InChIInChI=1S/C17H18N2O3S/c1-3-4-5-8-19-16(21)12(10-18)11(2)14(17(19)22)15(20)13-7-6-9-23-13/h6-7,9,22H,3-5,8H2,1-2H3
InChIKeyOVCRRNLYMAFLBH-UHFFFAOYSA-N
XLogP3.22
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.22
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 6-hydroxy-4-methyl-2-oxo-1-pentyl-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-2-oxo-1-pentyl-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile (CID 19115489) is 6-hydroxy-4-methyl-2-oxo-1-pentyl-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-2-oxo-1-pentyl-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-2-oxo-1-pentyl-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile is CCCCCn1c(O)c(C(=O)c2cccs2)c(C)c(C#N)c1=O.
What is the InChIKey of 6-hydroxy-4-methyl-2-oxo-1-pentyl-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile?
The InChIKey is OVCRRNLYMAFLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-3-4-5-8-19-16(21)12(10-18)11(2)14(17(19)22)15(20)13-7-6-9-23-13/h6-7,9,22H,3-5,8H2,1-2H3.
What are the key properties of 6-hydroxy-4-methyl-2-oxo-1-pentyl-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile?
6-hydroxy-4-methyl-2-oxo-1-pentyl-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile has a molecular weight of 330.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-2-oxo-1-pentyl-5-(thiophene-2-carbonyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19115489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).