5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C24H16ClFN2O3S — CID 19117769

About 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117769) has the molecular formula C24H16ClFN2O3S and a molecular weight of 466.92 g/mol. Its IUPAC name is 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 19117769
• Molecular Formula: C24H16ClFN2O3S
• Molecular Weight: 466.92 g/mol
• Exact Mass: 466.06
• IUPAC Name: 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: Cc1ccc2c(Cl)c(C(=O)c3c(C)c(C#N)c(=O)n(Cc4ccc(F)cc4)c3O)sc2c1
• InChI: InChI=1S/C24H16ClFN2O3S/c1-12-3-8-16-18(9-12)32-22(20(16)25)21(29)19-13(2)17(10-27)23(30)28(24(19)31)11-14-4-6-15(26)7-5-14/h3-9,31H,11H2,1-2H3
• InChIKey: ITTWYZOHDHUQLX-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.92
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117769) is 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1ccc2c(Cl)c(C(=O)c3c(C)c(C#N)c(=O)n(Cc4ccc(F)cc4)c3O)sc2c1.

What is the InChIKey of 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is ITTWYZOHDHUQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN2O3S/c1-12-3-8-16-18(9-12)32-22(20(16)25)21(29)19-13(2)17(10-27)23(30)28(24(19)31)11-14-4-6-15(26)7-5-14/h3-9,31H,11H2,1-2H3.

What are the key properties of 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 466.92 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).